Receptor
PDB id Resolution Class Description Source Keywords
4JJJ 1.6 Å EC: 3.2.1.91 THE STRUCTURE OF T. FUSCA GH48 D224N MUTANT THERMOBIFIDA FUSCA GH48 (A/A)6 CELLOBIOHYDROLASE HYDROLASE
Ref.: CEL48A FROM THERMOBIFIDA FUSCA: STRUCTURE AND SITE MUTAGENESIS OF KEY RESIDUES. BIOTECHNOL.BIOENG. V. 111 664 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:705;
A:706;
A:707;
A:704;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
NA A:708;
A:709;
A:710;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
22.99 Na [Na+]
CBK A:702;
Valid;
none;
submit data
342.296 C12 H22 O11 C([C@...
ZN A:723;
A:732;
A:722;
A:719;
A:730;
A:720;
A:721;
A:717;
A:733;
A:724;
A:734;
A:728;
A:716;
A:727;
A:726;
A:718;
A:731;
A:725;
A:729;
A:735;
A:715;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Invalid;
Invalid;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
Part of Protein;
Invalid;
Invalid;
Invalid;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
FE A:711;
A:713;
A:714;
A:712;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
CBI A:701;
Valid;
none;
submit data
342.296 C12 H22 O11 C([C@...
ACT A:737;
A:736;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
EDO A:738;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
CE6 A:703;
Valid;
none;
submit data
990.859 C36 H62 O31 C(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JJJ 1.6 Å EC: 3.2.1.91 THE STRUCTURE OF T. FUSCA GH48 D224N MUTANT THERMOBIFIDA FUSCA GH48 (A/A)6 CELLOBIOHYDROLASE HYDROLASE
Ref.: CEL48A FROM THERMOBIFIDA FUSCA: STRUCTURE AND SITE MUTAGENESIS OF KEY RESIDUES. BIOTECHNOL.BIOENG. V. 111 664 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4JJJ - CBK C12 H22 O11 C([C@@H]1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4JJJ - CBK C12 H22 O11 C([C@@H]1[....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 1FBO - GLC GLO n/a n/a
2 1F9O - BGC BGC SSG PIH n/a n/a
3 1FAE - GLC GLC n/a n/a
4 1FBW - GLC GLC GLC n/a n/a
5 1FCE - BGC BGC SGC MGL n/a n/a
6 2QNO - BGC SGC BGC SGC BGC SGC BGC SGC SGC n/a n/a
7 1F9D - GLC GLC GLC GLC n/a n/a
8 1G9J - BGC SGC BGC SGC BGC SGC BGC SGC n/a n/a
9 4XWM - CBI C12 H22 O11 C([C@@H]1[....
10 4FUS - CBI C12 H22 O11 C([C@@H]1[....
11 1L2A - BGC BGC BGC BGC BGC BGC n/a n/a
12 1L1Y - BGC BGC n/a n/a
13 4JJJ - CBK C12 H22 O11 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CBK; Similar ligands found: 339
No: Ligand ECFP6 Tc MDL keys Tc
1 LBT 1 1
2 GLC BGC 1 1
3 MAL MAL 1 0.970588
4 BGC GLC 1 1
5 CBI 1 1
6 GAL BGC 1 1
7 CBK 1 1
8 BGC BMA 1 1
9 N9S 1 1
10 GLA GLA 1 1
11 BGC GAL 1 1
12 GAL GLC 1 1
13 GLC GAL 1 1
14 BMA BMA 1 1
15 GLA GAL 1 1
16 BMA GAL 1 1
17 LAT 1 1
18 MAB 1 1
19 MAL 1 1
20 B2G 1 1
21 CEX 0.909091 1
22 BGC GLC GLC GLC GLC 0.909091 1
23 GLC GLC GLC GLC GLC 0.909091 1
24 CTR 0.909091 1
25 MTT 0.909091 1
26 CE5 0.909091 1
27 BMA BMA BMA BMA BMA 0.909091 1
28 CTT 0.909091 1
29 CT3 0.909091 1
30 GLC GLC GLC GLC GLC GLC GLC 0.909091 1
31 BGC GLC GLC GLC GLC GLC GLC 0.909091 1
32 BGC BGC BGC GLC 0.909091 1
33 CEY 0.909091 1
34 MAN MAN BMA BMA BMA BMA 0.909091 1
35 BMA BMA BMA 0.909091 1
36 B4G 0.909091 1
37 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.909091 1
38 GLC GAL GAL 0.909091 1
39 GLA GAL GLC 0.909091 1
40 GAL GAL GAL 0.909091 1
41 MAN BMA BMA BMA BMA 0.909091 1
42 MLR 0.909091 1
43 CE8 0.909091 1
44 MT7 0.909091 1
45 CE6 0.909091 1
46 GLC BGC BGC BGC BGC BGC 0.909091 1
47 GLC GLC BGC 0.909091 1
48 GLC BGC BGC 0.909091 1
49 GLC BGC GLC 0.909091 1
50 BMA MAN BMA 0.909091 1
51 GLC GLC BGC GLC GLC GLC GLC 0.909091 1
52 BGC GLC GLC 0.909091 1
53 BGC GLC GLC GLC 0.909091 1
54 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.909091 1
55 DXI 0.909091 1
56 BMA BMA BMA BMA BMA BMA 0.909091 1
57 GLC GLC GLC GLC GLC GLC GLC GLC 0.909091 1
58 GLC BGC BGC BGC BGC 0.909091 1
59 BGC BGC BGC BGC BGC BGC 0.909091 1
60 MAN BMA BMA 0.909091 1
61 MAN BMA BMA BMA BMA BMA 0.833333 0.970588
62 BMA BMA BMA BMA BMA BMA MAN 0.833333 0.970588
63 GLA GAL GAL 0.816327 1
64 GLA GAL BGC 0.816327 1
65 BGC BGC BGC BGC 0.754717 1
66 BGC BGC BGC BGC BGC BGC BGC BGC 0.754717 1
67 BMA BMA GLA BMA BMA 0.689655 1
68 LAT GLA 0.680851 1
69 GLC GLC GLC BGC 0.672414 1
70 BGC BGC GLC 0.660377 1
71 U63 0.647059 0.891892
72 DR5 0.64 0.942857
73 MMA MAN 0.64 0.942857
74 GLA EGA 0.634615 0.942857
75 BMA BMA MAN 0.615385 0.970588
76 GAL FUC 0.615385 0.941176
77 BGC BGC 0.612245 1
78 MAN MAN 0.612245 1
79 2M4 0.612245 1
80 GLC GAL FUC 0.610169 0.970588
81 GLC GLC GLC GLC GLC GLC 0.610169 1
82 FUC LAT 0.610169 0.970588
83 FUC GAL GLC 0.610169 0.970588
84 BGC GAL FUC 0.610169 0.970588
85 LAT FUC 0.610169 0.970588
86 BGC GLA GAL FUC 0.609375 0.970588
87 GAL NAG GAL BGC 0.606061 0.733333
88 LAT NAG GAL 0.606061 0.733333
89 GLC GLC BGC XYS BGC XYS 0.606061 0.942857
90 BGC GAL NAG GAL 0.606061 0.733333
91 MAN GLC 0.6 1
92 LB2 0.6 1
93 M3M 0.6 1
94 SGA BGC 0.6 0.702128
95 MAL EDO 0.592593 0.942857
96 BGC BGC BGC XYS GAL 0.588235 0.942857
97 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.588235 0.942857
98 GLC GAL NAG GAL 0.588235 0.733333
99 BGC BGC BGC XYS BGC BGC 0.588235 0.942857
100 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.588235 0.942857
101 NGA GAL BGC 0.587302 0.733333
102 TRE 0.581395 1
103 ABD 0.57971 0.75
104 NDG GAL 0.578947 0.733333
105 GAL NDG 0.578947 0.733333
106 5GO 0.578947 0.66
107 NLC 0.578947 0.733333
108 DEL 0.574074 0.970588
109 GAL NGA GLA BGC GAL 0.571429 0.733333
110 MVP 0.571429 0.733333
111 GAL BGC BGC XYS 0.569231 0.942857
112 GLC GLC FRU 0.569231 0.868421
113 BMA MAN 0.566038 0.914286
114 GLC GLC XYP 0.557377 1
115 BGC BGC XYS BGC 0.552239 0.942857
116 NAG GAL BGC 0.552239 0.733333
117 GLA GAL BGC 5VQ 0.551724 0.891892
118 G2F BGC BGC BGC BGC BGC 0.55 0.868421
119 GLA MBG 0.54902 0.942857
120 GLC ACI GLD GLC 0.547945 0.785714
121 GLC G6D ACI GLC 0.547945 0.785714
122 GLC ACI G6D BGC 0.547945 0.785714
123 GLC G6D ADH GLC 0.547945 0.785714
124 GLC BGC BGC BGC 0.545455 1
125 BGC BGC BGC ASO BGC BGC ASO 0.545455 1
126 GLC BGC BGC BGC BGC BGC BGC 0.545455 1
127 BGC BGC BGC 0.545455 1
128 BGC BGC BGC GLC BGC BGC 0.545455 1
129 BGC BGC BGC BGC BGC 0.545455 1
130 MAN MAN BMA 0.535714 1
131 NGA GLA GAL BGC 0.535211 0.733333
132 BMA MAN MAN 0.534483 1
133 GAL BGC BGC BGC XYS BGC XYS 0.533333 0.942857
134 BGC BGC BGC XYS BGC XYS GAL 0.533333 0.942857
135 GLC BGC BGC XYS BGC XYS XYS 0.528571 0.942857
136 BGC BGC BGC XYS BGC XYS XYS 0.528571 0.942857
137 BGC BGC XYS BGC XYS BGC XYS 0.528571 0.942857
138 GLA GAL GLC NBU 0.52459 0.846154
139 FUC BGC GAL 0.52459 0.970588
140 GLC ACI GLD GAL 0.519481 0.733333
141 GLC ACI G6D GLC 0.519481 0.733333
142 GLC GLC G6D ACI GLC GLC GLC 0.519481 0.785714
143 GLC BGC BGC BGC XYS BGC XYS XYS 0.513514 0.916667
144 DOM 0.509091 0.942857
145 GAL GAL SO4 0.508197 0.702128
146 DMU 0.507937 0.785714
147 LMT 0.507937 0.785714
148 LMU 0.507937 0.785714
149 G2I 0.507937 0.767442
150 G3I 0.507937 0.767442
151 OXZ BGC BGC 0.507937 0.6875
152 UMQ 0.507937 0.785714
153 GLC AGL GLC HMC 0.506329 0.717391
154 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.506329 0.942857
155 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.506329 0.942857
156 GAL BGC BGC BGC XYS XYS 0.506329 0.942857
157 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.506329 0.942857
158 GLC BGC BGC XYS BGC XYS XYS GAL 0.506329 0.942857
159 NAG GAL GAL 0.5 0.733333
160 SOR GLC GLC 0.5 0.970588
161 GAL GAL GLC EMB MEC 0.5 0.622642
162 FMO 0.5 0.868421
163 MAN BMA NAG 0.5 0.733333
164 GLA GAL NAG 0.5 0.733333
165 8VZ 0.5 0.673469
166 GLC GLC ACI G6D GLC GLC 0.493827 0.733333
167 GLC GLC AGL HMC GLC 0.493827 0.733333
168 GLC GLC DAF BGC 0.493827 0.733333
169 AAO 0.493827 0.733333
170 ARE 0.493827 0.733333
171 ACR GLC GLC GLC 0.493827 0.733333
172 GLC GLC XYS 0.492308 0.970588
173 CGC 0.491525 0.941176
174 5QP 0.491228 0.885714
175 MDM 0.490909 0.942857
176 RZM 0.490909 0.688889
177 M13 0.490909 0.942857
178 GAL MBG 0.490909 0.942857
179 GLC GLC GLC G6D ADH GLC 0.487805 0.6875
180 BGC BGC G2F SHG 0.485714 0.846154
181 MAN NAG GAL 0.485294 0.733333
182 GAL NAG MAN 0.485294 0.733333
183 6UZ 0.484848 0.846154
184 SOR GLC GLC GLC 0.484848 0.970588
185 LAG 0.484848 0.6
186 MAN MNM 0.482759 0.75
187 GAL BGC NAG GAL 0.478873 0.733333
188 10M 0.477612 0.733333
189 GTM BGC BGC 0.477612 0.868421
190 MAN MAN MAN MAN 0.476923 1
191 MAN MAN BMA MAN 0.476923 1
192 GLA GAL NAG FUC GAL GLC 0.47619 0.717391
193 NAG BMA 0.47619 0.653061
194 GAL NGA 0.47541 0.733333
195 GAL A2G 0.47541 0.733333
196 A2G GAL 0.47541 0.733333
197 BMA GLA 0.472727 1
198 LAK 0.472727 1
199 GAL GAL 0.472727 1
200 GLA GLC 0.472727 1
201 MLB 0.472727 1
202 GLA BMA 0.472727 1
203 BGC GLA 0.472727 1
204 MAN BMA 0.472727 1
205 GLA BGC 0.472727 1
206 NPJ 0.470588 0.622642
207 FUC GAL NAG GAL BGC 0.469136 0.717391
208 MAN MAN MAN GLC 0.46875 1
209 ABL 0.466667 0.702128
210 BMA FRU 0.465517 0.842105
211 FRU GAL 0.465517 0.842105
212 NOY BGC 0.465517 0.75
213 TM6 0.463768 0.916667
214 BGC SGC BGC SGC BGC SGC BGC SGC 0.463768 0.916667
215 LSE 0.462687 0.6875
216 GLA GLA FUC 0.460317 0.970588
217 FUC GAL GLA 0.460317 0.970588
218 GAL GAL FUC 0.460317 0.970588
219 GLA GAL FUC 0.460317 0.970588
220 FUC GLA GLA 0.460317 0.970588
221 DAF BGC 0.458333 0.785714
222 DAF GLC 0.458333 0.785714
223 IFM BMA 0.457627 0.744186
224 BGC OXZ 0.457627 0.666667
225 IFM BGC 0.457627 0.744186
226 BMA IFM 0.457627 0.744186
227 9MR 0.457627 0.744186
228 GLO GLC GLC 0.457143 0.942857
229 RCB 0.457143 0.622642
230 GLC GLC GLC GLC GLC BGC 0.45614 1
231 GLC GLC GLC 0.45614 1
232 GLC GLC GLC GLC BGC 0.45614 1
233 MAN MAN MAN 0.45614 1
234 GLC 0.454545 0.848485
235 BMA 0.454545 0.848485
236 GXL 0.454545 0.848485
237 WOO 0.454545 0.848485
238 GIV 0.454545 0.848485
239 GAL 0.454545 0.848485
240 MAN 0.454545 0.848485
241 BGC 0.454545 0.848485
242 ALL 0.454545 0.848485
243 GLA 0.454545 0.848485
244 GLC GLC GLC GLC 0.453125 1
245 MGL SGC GLC GLC 0.450704 0.868421
246 CM5 0.450704 0.891892
247 MAN MAN MAN BMA MAN 0.450704 1
248 BGC BGC SGC MGL 0.450704 0.868421
249 GLC DMJ 0.45 0.727273
250 A2G GAL BGC FUC 0.45 0.717391
251 GLC GLC GLC PO4 SGC GLC 0.45 0.673469
252 NOJ GLC 0.45 0.727273
253 PA1 GCS 0.448276 0.804878
254 GCS GCS 0.448276 0.804878
255 M5S 0.447761 1
256 MAN BMA MAN MAN MAN 0.447761 1
257 GLC GLC XYS XYS 0.447761 0.914286
258 DAF BGC GLC 0.447368 0.785714
259 TXT 0.447368 0.767442
260 GAC 0.447368 0.767442
261 DAF GLC GLC 0.447368 0.785714
262 ACI GLD GLC GAL 0.447368 0.785714
263 GLC GAL NAG GAL FUC FUC 0.447059 0.702128
264 BGC GAL NAG GAL FUC FUC 0.447059 0.702128
265 GAL NAG GAL NAG GAL NAG 0.445946 0.673469
266 NAG GAL GAL NAG GAL 0.445946 0.6875
267 NAG GAL GAL NAG 0.445946 0.6875
268 MA4 0.444444 0.891892
269 QV4 0.444444 0.733333
270 GLO GLC GLC GLC 0.444444 0.942857
271 MAN DGO 0.440678 0.914286
272 3SA 0.44 0.733333
273 Z6J 0.439024 0.742857
274 AHR 0.439024 0.742857
275 32O 0.439024 0.742857
276 FUB 0.439024 0.742857
277 RIB 0.439024 0.742857
278 T6P 0.438596 0.767442
279 GYP 0.4375 0.857143
280 AMG 0.4375 0.857143
281 MMA 0.4375 0.857143
282 MBG 0.4375 0.857143
283 4MU BGC BGC 0.434211 0.767442
284 ISX 0.433333 0.761905
285 MAN 7D1 0.431034 0.888889
286 QPS 0.43038 0.733333
287 ACR 0.43038 0.733333
288 4MU BGC BGC BGC BGC 0.428571 0.767442
289 GAL MGC 0.428571 0.702128
290 GAL NGA A2G 0.426471 0.673469
291 FUC NAG GAL 0.422535 0.717391
292 FUC NDG GAL 0.422535 0.717391
293 GAL NAG FUC 0.422535 0.717391
294 GAL NDG FUC 0.422535 0.717391
295 KHO 0.421053 0.888889
296 HMC AGL GLC 0.421053 0.717391
297 GCS GCS GCS GCS GCS 0.419355 0.804878
298 GCS GCS GCS GCS GCS GCS 0.419355 0.804878
299 GCS GCS GCS 0.419355 0.804878
300 GAL NAG GAL 0.418919 0.702128
301 GAL NGT 0.41791 0.66
302 P3M 0.41791 0.767442
303 NGT GAL 0.41791 0.66
304 ACR GLC GLC GLC GLC 0.417722 0.733333
305 ACR GLC 0.417722 0.733333
306 A2G GAL NAG FUC GAL GLC 0.417582 0.673469
307 GLC GAL NAG GAL FUC A2G 0.417582 0.673469
308 TUR 0.416667 0.842105
309 BTU 0.416667 0.842105
310 GLA MAN ABE 0.414286 0.916667
311 NAG NDG BMA 0.413333 0.634615
312 NAG NAG BMA 0.413333 0.634615
313 AHR AHR AHR 0.410714 0.857143
314 FUB AHR AHR 0.410714 0.857143
315 GLF B8D 0.409836 0.775
316 VAM 0.409836 0.868421
317 ACI G6D GLC ACI G6D BGC 0.409639 0.75
318 BGC GLC AC1 GLC GLC GLC AC1 0.409639 0.75
319 AC1 GLC AC1 BGC 0.409639 0.75
320 DAF GLC DAF GLC GLC 0.409639 0.75
321 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.409639 0.75
322 ACI GLD GLC ACI G6D BGC 0.409639 0.75
323 MAN MMA MAN 0.409091 0.942857
324 AHR AHR 0.407407 0.857143
325 FUB AHR 0.407407 0.857143
326 NAG BMA MAN MAN MAN MAN 0.407407 0.733333
327 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.406977 0.680851
328 4U0 0.406593 0.66
329 GLA MAN RAM ABE 0.405063 0.891892
330 BGC BGC SSG PIH 0.405063 0.767442
331 M1P 0.403846 0.697674
332 GL1 0.403846 0.697674
333 XGP 0.403846 0.697674
334 G1P 0.403846 0.697674
335 MAN IFM 0.403226 0.761905
336 GLC IFM 0.403226 0.761905
337 XZZ BGC BGC 0.402439 0.702128
338 ACG 0.402299 0.695652
339 FUC GAL 0.4 0.941176
Ligand no: 2; Ligand: CBI; Similar ligands found: 339
No: Ligand ECFP6 Tc MDL keys Tc
1 LBT 1 1
2 GLC BGC 1 1
3 MAL MAL 1 0.970588
4 BGC GLC 1 1
5 CBI 1 1
6 GAL BGC 1 1
7 CBK 1 1
8 BGC BMA 1 1
9 N9S 1 1
10 GLA GLA 1 1
11 BGC GAL 1 1
12 GAL GLC 1 1
13 GLC GAL 1 1
14 BMA BMA 1 1
15 GLA GAL 1 1
16 BMA GAL 1 1
17 LAT 1 1
18 MAB 1 1
19 MAL 1 1
20 B2G 1 1
21 CEX 0.909091 1
22 BGC GLC GLC GLC GLC 0.909091 1
23 GLC GLC GLC GLC GLC 0.909091 1
24 CTR 0.909091 1
25 MTT 0.909091 1
26 CE5 0.909091 1
27 BMA BMA BMA BMA BMA 0.909091 1
28 CTT 0.909091 1
29 CT3 0.909091 1
30 GLC GLC GLC GLC GLC GLC GLC 0.909091 1
31 BGC GLC GLC GLC GLC GLC GLC 0.909091 1
32 BGC BGC BGC GLC 0.909091 1
33 CEY 0.909091 1
34 MAN MAN BMA BMA BMA BMA 0.909091 1
35 BMA BMA BMA 0.909091 1
36 B4G 0.909091 1
37 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.909091 1
38 GLC GAL GAL 0.909091 1
39 GLA GAL GLC 0.909091 1
40 GAL GAL GAL 0.909091 1
41 MAN BMA BMA BMA BMA 0.909091 1
42 MLR 0.909091 1
43 CE8 0.909091 1
44 MT7 0.909091 1
45 CE6 0.909091 1
46 GLC BGC BGC BGC BGC BGC 0.909091 1
47 GLC GLC BGC 0.909091 1
48 GLC BGC BGC 0.909091 1
49 GLC BGC GLC 0.909091 1
50 BMA MAN BMA 0.909091 1
51 GLC GLC BGC GLC GLC GLC GLC 0.909091 1
52 BGC GLC GLC 0.909091 1
53 BGC GLC GLC GLC 0.909091 1
54 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.909091 1
55 DXI 0.909091 1
56 BMA BMA BMA BMA BMA BMA 0.909091 1
57 GLC GLC GLC GLC GLC GLC GLC GLC 0.909091 1
58 GLC BGC BGC BGC BGC 0.909091 1
59 BGC BGC BGC BGC BGC BGC 0.909091 1
60 MAN BMA BMA 0.909091 1
61 MAN BMA BMA BMA BMA BMA 0.833333 0.970588
62 BMA BMA BMA BMA BMA BMA MAN 0.833333 0.970588
63 GLA GAL GAL 0.816327 1
64 GLA GAL BGC 0.816327 1
65 BGC BGC BGC BGC 0.754717 1
66 BGC BGC BGC BGC BGC BGC BGC BGC 0.754717 1
67 BMA BMA GLA BMA BMA 0.689655 1
68 LAT GLA 0.680851 1
69 GLC GLC GLC BGC 0.672414 1
70 BGC BGC GLC 0.660377 1
71 U63 0.647059 0.891892
72 DR5 0.64 0.942857
73 MMA MAN 0.64 0.942857
74 GLA EGA 0.634615 0.942857
75 BMA BMA MAN 0.615385 0.970588
76 GAL FUC 0.615385 0.941176
77 BGC BGC 0.612245 1
78 MAN MAN 0.612245 1
79 2M4 0.612245 1
80 GLC GAL FUC 0.610169 0.970588
81 GLC GLC GLC GLC GLC GLC 0.610169 1
82 FUC LAT 0.610169 0.970588
83 FUC GAL GLC 0.610169 0.970588
84 BGC GAL FUC 0.610169 0.970588
85 LAT FUC 0.610169 0.970588
86 BGC GLA GAL FUC 0.609375 0.970588
87 GAL NAG GAL BGC 0.606061 0.733333
88 LAT NAG GAL 0.606061 0.733333
89 GLC GLC BGC XYS BGC XYS 0.606061 0.942857
90 BGC GAL NAG GAL 0.606061 0.733333
91 MAN GLC 0.6 1
92 LB2 0.6 1
93 M3M 0.6 1
94 SGA BGC 0.6 0.702128
95 MAL EDO 0.592593 0.942857
96 BGC BGC BGC XYS GAL 0.588235 0.942857
97 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.588235 0.942857
98 GLC GAL NAG GAL 0.588235 0.733333
99 BGC BGC BGC XYS BGC BGC 0.588235 0.942857
100 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.588235 0.942857
101 NGA GAL BGC 0.587302 0.733333
102 TRE 0.581395 1
103 ABD 0.57971 0.75
104 NDG GAL 0.578947 0.733333
105 GAL NDG 0.578947 0.733333
106 5GO 0.578947 0.66
107 NLC 0.578947 0.733333
108 DEL 0.574074 0.970588
109 GAL NGA GLA BGC GAL 0.571429 0.733333
110 MVP 0.571429 0.733333
111 GAL BGC BGC XYS 0.569231 0.942857
112 GLC GLC FRU 0.569231 0.868421
113 BMA MAN 0.566038 0.914286
114 GLC GLC XYP 0.557377 1
115 BGC BGC XYS BGC 0.552239 0.942857
116 NAG GAL BGC 0.552239 0.733333
117 GLA GAL BGC 5VQ 0.551724 0.891892
118 G2F BGC BGC BGC BGC BGC 0.55 0.868421
119 GLA MBG 0.54902 0.942857
120 GLC ACI GLD GLC 0.547945 0.785714
121 GLC G6D ACI GLC 0.547945 0.785714
122 GLC ACI G6D BGC 0.547945 0.785714
123 GLC G6D ADH GLC 0.547945 0.785714
124 GLC BGC BGC BGC 0.545455 1
125 BGC BGC BGC ASO BGC BGC ASO 0.545455 1
126 GLC BGC BGC BGC BGC BGC BGC 0.545455 1
127 BGC BGC BGC 0.545455 1
128 BGC BGC BGC GLC BGC BGC 0.545455 1
129 BGC BGC BGC BGC BGC 0.545455 1
130 MAN MAN BMA 0.535714 1
131 NGA GLA GAL BGC 0.535211 0.733333
132 BMA MAN MAN 0.534483 1
133 GAL BGC BGC BGC XYS BGC XYS 0.533333 0.942857
134 BGC BGC BGC XYS BGC XYS GAL 0.533333 0.942857
135 GLC BGC BGC XYS BGC XYS XYS 0.528571 0.942857
136 BGC BGC BGC XYS BGC XYS XYS 0.528571 0.942857
137 BGC BGC XYS BGC XYS BGC XYS 0.528571 0.942857
138 GLA GAL GLC NBU 0.52459 0.846154
139 FUC BGC GAL 0.52459 0.970588
140 GLC ACI GLD GAL 0.519481 0.733333
141 GLC ACI G6D GLC 0.519481 0.733333
142 GLC GLC G6D ACI GLC GLC GLC 0.519481 0.785714
143 GLC BGC BGC BGC XYS BGC XYS XYS 0.513514 0.916667
144 DOM 0.509091 0.942857
145 GAL GAL SO4 0.508197 0.702128
146 DMU 0.507937 0.785714
147 LMT 0.507937 0.785714
148 LMU 0.507937 0.785714
149 G2I 0.507937 0.767442
150 G3I 0.507937 0.767442
151 OXZ BGC BGC 0.507937 0.6875
152 UMQ 0.507937 0.785714
153 GLC AGL GLC HMC 0.506329 0.717391
154 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.506329 0.942857
155 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.506329 0.942857
156 GAL BGC BGC BGC XYS XYS 0.506329 0.942857
157 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.506329 0.942857
158 GLC BGC BGC XYS BGC XYS XYS GAL 0.506329 0.942857
159 NAG GAL GAL 0.5 0.733333
160 SOR GLC GLC 0.5 0.970588
161 GAL GAL GLC EMB MEC 0.5 0.622642
162 FMO 0.5 0.868421
163 MAN BMA NAG 0.5 0.733333
164 GLA GAL NAG 0.5 0.733333
165 8VZ 0.5 0.673469
166 GLC GLC ACI G6D GLC GLC 0.493827 0.733333
167 GLC GLC AGL HMC GLC 0.493827 0.733333
168 GLC GLC DAF BGC 0.493827 0.733333
169 AAO 0.493827 0.733333
170 ARE 0.493827 0.733333
171 ACR GLC GLC GLC 0.493827 0.733333
172 GLC GLC XYS 0.492308 0.970588
173 CGC 0.491525 0.941176
174 5QP 0.491228 0.885714
175 MDM 0.490909 0.942857
176 RZM 0.490909 0.688889
177 M13 0.490909 0.942857
178 GAL MBG 0.490909 0.942857
179 GLC GLC GLC G6D ADH GLC 0.487805 0.6875
180 BGC BGC G2F SHG 0.485714 0.846154
181 MAN NAG GAL 0.485294 0.733333
182 GAL NAG MAN 0.485294 0.733333
183 6UZ 0.484848 0.846154
184 SOR GLC GLC GLC 0.484848 0.970588
185 LAG 0.484848 0.6
186 MAN MNM 0.482759 0.75
187 GAL BGC NAG GAL 0.478873 0.733333
188 10M 0.477612 0.733333
189 GTM BGC BGC 0.477612 0.868421
190 MAN MAN MAN MAN 0.476923 1
191 MAN MAN BMA MAN 0.476923 1
192 GLA GAL NAG FUC GAL GLC 0.47619 0.717391
193 NAG BMA 0.47619 0.653061
194 GAL NGA 0.47541 0.733333
195 GAL A2G 0.47541 0.733333
196 A2G GAL 0.47541 0.733333
197 BMA GLA 0.472727 1
198 LAK 0.472727 1
199 GAL GAL 0.472727 1
200 GLA GLC 0.472727 1
201 MLB 0.472727 1
202 GLA BMA 0.472727 1
203 BGC GLA 0.472727 1
204 MAN BMA 0.472727 1
205 GLA BGC 0.472727 1
206 NPJ 0.470588 0.622642
207 FUC GAL NAG GAL BGC 0.469136 0.717391
208 MAN MAN MAN GLC 0.46875 1
209 ABL 0.466667 0.702128
210 BMA FRU 0.465517 0.842105
211 FRU GAL 0.465517 0.842105
212 NOY BGC 0.465517 0.75
213 TM6 0.463768 0.916667
214 BGC SGC BGC SGC BGC SGC BGC SGC 0.463768 0.916667
215 LSE 0.462687 0.6875
216 GLA GLA FUC 0.460317 0.970588
217 FUC GAL GLA 0.460317 0.970588
218 GAL GAL FUC 0.460317 0.970588
219 GLA GAL FUC 0.460317 0.970588
220 FUC GLA GLA 0.460317 0.970588
221 DAF BGC 0.458333 0.785714
222 DAF GLC 0.458333 0.785714
223 IFM BMA 0.457627 0.744186
224 BGC OXZ 0.457627 0.666667
225 IFM BGC 0.457627 0.744186
226 BMA IFM 0.457627 0.744186
227 9MR 0.457627 0.744186
228 GLO GLC GLC 0.457143 0.942857
229 RCB 0.457143 0.622642
230 GLC GLC GLC GLC GLC BGC 0.45614 1
231 GLC GLC GLC 0.45614 1
232 GLC GLC GLC GLC BGC 0.45614 1
233 MAN MAN MAN 0.45614 1
234 GLC 0.454545 0.848485
235 BMA 0.454545 0.848485
236 GXL 0.454545 0.848485
237 WOO 0.454545 0.848485
238 GIV 0.454545 0.848485
239 GAL 0.454545 0.848485
240 MAN 0.454545 0.848485
241 BGC 0.454545 0.848485
242 ALL 0.454545 0.848485
243 GLA 0.454545 0.848485
244 GLC GLC GLC GLC 0.453125 1
245 MGL SGC GLC GLC 0.450704 0.868421
246 CM5 0.450704 0.891892
247 MAN MAN MAN BMA MAN 0.450704 1
248 BGC BGC SGC MGL 0.450704 0.868421
249 GLC DMJ 0.45 0.727273
250 A2G GAL BGC FUC 0.45 0.717391
251 GLC GLC GLC PO4 SGC GLC 0.45 0.673469
252 NOJ GLC 0.45 0.727273
253 PA1 GCS 0.448276 0.804878
254 GCS GCS 0.448276 0.804878
255 M5S 0.447761 1
256 MAN BMA MAN MAN MAN 0.447761 1
257 GLC GLC XYS XYS 0.447761 0.914286
258 DAF BGC GLC 0.447368 0.785714
259 TXT 0.447368 0.767442
260 GAC 0.447368 0.767442
261 DAF GLC GLC 0.447368 0.785714
262 ACI GLD GLC GAL 0.447368 0.785714
263 GLC GAL NAG GAL FUC FUC 0.447059 0.702128
264 BGC GAL NAG GAL FUC FUC 0.447059 0.702128
265 GAL NAG GAL NAG GAL NAG 0.445946 0.673469
266 NAG GAL GAL NAG GAL 0.445946 0.6875
267 NAG GAL GAL NAG 0.445946 0.6875
268 MA4 0.444444 0.891892
269 QV4 0.444444 0.733333
270 GLO GLC GLC GLC 0.444444 0.942857
271 MAN DGO 0.440678 0.914286
272 3SA 0.44 0.733333
273 Z6J 0.439024 0.742857
274 AHR 0.439024 0.742857
275 32O 0.439024 0.742857
276 FUB 0.439024 0.742857
277 RIB 0.439024 0.742857
278 T6P 0.438596 0.767442
279 GYP 0.4375 0.857143
280 AMG 0.4375 0.857143
281 MMA 0.4375 0.857143
282 MBG 0.4375 0.857143
283 4MU BGC BGC 0.434211 0.767442
284 ISX 0.433333 0.761905
285 MAN 7D1 0.431034 0.888889
286 QPS 0.43038 0.733333
287 ACR 0.43038 0.733333
288 4MU BGC BGC BGC BGC 0.428571 0.767442
289 GAL MGC 0.428571 0.702128
290 GAL NGA A2G 0.426471 0.673469
291 FUC NAG GAL 0.422535 0.717391
292 FUC NDG GAL 0.422535 0.717391
293 GAL NAG FUC 0.422535 0.717391
294 GAL NDG FUC 0.422535 0.717391
295 KHO 0.421053 0.888889
296 HMC AGL GLC 0.421053 0.717391
297 GCS GCS GCS GCS GCS 0.419355 0.804878
298 GCS GCS GCS GCS GCS GCS 0.419355 0.804878
299 GCS GCS GCS 0.419355 0.804878
300 GAL NAG GAL 0.418919 0.702128
301 GAL NGT 0.41791 0.66
302 P3M 0.41791 0.767442
303 NGT GAL 0.41791 0.66
304 ACR GLC GLC GLC GLC 0.417722 0.733333
305 ACR GLC 0.417722 0.733333
306 A2G GAL NAG FUC GAL GLC 0.417582 0.673469
307 GLC GAL NAG GAL FUC A2G 0.417582 0.673469
308 TUR 0.416667 0.842105
309 BTU 0.416667 0.842105
310 GLA MAN ABE 0.414286 0.916667
311 NAG NDG BMA 0.413333 0.634615
312 NAG NAG BMA 0.413333 0.634615
313 AHR AHR AHR 0.410714 0.857143
314 FUB AHR AHR 0.410714 0.857143
315 GLF B8D 0.409836 0.775
316 VAM 0.409836 0.868421
317 ACI G6D GLC ACI G6D BGC 0.409639 0.75
318 BGC GLC AC1 GLC GLC GLC AC1 0.409639 0.75
319 AC1 GLC AC1 BGC 0.409639 0.75
320 DAF GLC DAF GLC GLC 0.409639 0.75
321 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.409639 0.75
322 ACI GLD GLC ACI G6D BGC 0.409639 0.75
323 MAN MMA MAN 0.409091 0.942857
324 AHR AHR 0.407407 0.857143
325 FUB AHR 0.407407 0.857143
326 NAG BMA MAN MAN MAN MAN 0.407407 0.733333
327 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.406977 0.680851
328 4U0 0.406593 0.66
329 GLA MAN RAM ABE 0.405063 0.891892
330 BGC BGC SSG PIH 0.405063 0.767442
331 M1P 0.403846 0.697674
332 GL1 0.403846 0.697674
333 XGP 0.403846 0.697674
334 G1P 0.403846 0.697674
335 MAN IFM 0.403226 0.761905
336 GLC IFM 0.403226 0.761905
337 XZZ BGC BGC 0.402439 0.702128
338 ACG 0.402299 0.695652
339 FUC GAL 0.4 0.941176
Ligand no: 3; Ligand: CE6; Similar ligands found: 333
No: Ligand ECFP6 Tc MDL keys Tc
1 GLA GAL GLC 1 1
2 GLC GAL GAL 1 1
3 MAN MAN BMA BMA BMA BMA 1 1
4 CEX 1 1
5 MAN BMA BMA 1 1
6 CT3 1 1
7 MTT 1 1
8 BGC GLC GLC GLC 1 1
9 BGC BGC BGC GLC 1 1
10 GLC BGC GLC 1 1
11 CE8 1 1
12 MLR 1 1
13 BGC BGC BGC BGC BGC BGC BGC BGC BGC 1 1
14 GAL GAL GAL 1 1
15 BGC GLC GLC GLC GLC GLC GLC 1 1
16 MT7 1 1
17 GLC BGC BGC 1 1
18 CEY 1 1
19 BMA BMA BMA 1 1
20 GLC BGC BGC BGC BGC BGC 1 1
21 MAN BMA BMA BMA BMA 1 1
22 GLC GLC BGC GLC GLC GLC GLC 1 1
23 B4G 1 1
24 BGC GLC GLC 1 1
25 GLC GLC BGC 1 1
26 GLC GLC GLC GLC GLC GLC GLC 1 1
27 DXI 1 1
28 GLC BGC BGC BGC BGC 1 1
29 GLC GLC GLC GLC GLC GLC GLC GLC 1 1
30 GLC GLC GLC GLC GLC 1 1
31 CTT 1 1
32 BMA BMA BMA BMA BMA 1 1
33 BMA BMA BMA BMA BMA BMA 1 1
34 BGC GLC GLC GLC GLC 1 1
35 BMA MAN BMA 1 1
36 CE5 1 1
37 CTR 1 1
38 CE6 1 1
39 BGC BGC BGC BGC BGC BGC 1 1
40 GLC GLC GLC GLC GLC GLC GLC GLC GLC 1 1
41 BMA BMA BMA BMA BMA BMA MAN 0.916667 0.970588
42 MAN BMA BMA BMA BMA BMA 0.916667 0.970588
43 BGC BMA 0.909091 1
44 LBT 0.909091 1
45 LAT 0.909091 1
46 GLC BGC 0.909091 1
47 GAL GLC 0.909091 1
48 BGC GAL 0.909091 1
49 MAB 0.909091 1
50 GLA GLA 0.909091 1
51 BMA GAL 0.909091 1
52 B2G 0.909091 1
53 N9S 0.909091 1
54 BGC GLC 0.909091 1
55 CBK 0.909091 1
56 GLA GAL 0.909091 1
57 BMA BMA 0.909091 1
58 GLC GAL 0.909091 1
59 CBI 0.909091 1
60 GAL BGC 0.909091 1
61 MAL MAL 0.909091 0.970588
62 MAL 0.909091 1
63 BGC BGC BGC BGC 0.830189 1
64 BGC BGC BGC BGC BGC BGC BGC BGC 0.830189 1
65 LAT GLA 0.765957 1
66 BMA BMA GLA BMA BMA 0.758621 1
67 GLA GAL GAL 0.754717 1
68 GLA GAL BGC 0.754717 1
69 GLC GLC GLC BGC 0.741379 1
70 BGC BGC GLC 0.735849 1
71 GLC GLC GLC GLC GLC GLC 0.677966 1
72 DR5 0.653846 0.942857
73 MMA MAN 0.653846 0.942857
74 NGA GAL BGC 0.650794 0.733333
75 GLA EGA 0.648148 0.942857
76 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.647059 0.942857
77 BGC BGC BGC XYS BGC BGC 0.647059 0.942857
78 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.647059 0.942857
79 ABD 0.637681 0.75
80 GAL NGA GLA BGC GAL 0.628571 0.733333
81 GLC GLC XYP 0.622951 1
82 GLA GAL BGC 5VQ 0.62069 0.891892
83 GLC GLC BGC XYS BGC XYS 0.617647 0.942857
84 G2F BGC BGC BGC BGC BGC 0.616667 0.868421
85 BGC BGC XYS BGC 0.61194 0.942857
86 MAL EDO 0.607143 0.942857
87 U63 0.6 0.891892
88 BGC BGC BGC XYS GAL 0.6 0.942857
89 NGA GLA GAL BGC 0.591549 0.733333
90 GLA GAL GLC NBU 0.590164 0.846154
91 M3M 0.584906 1
92 MAN GLC 0.584906 1
93 LB2 0.584906 1
94 GLC GAL NAG GAL 0.577465 0.733333
95 BGC GLA GAL FUC 0.573529 0.970588
96 OXZ BGC BGC 0.571429 0.6875
97 GAL FUC 0.571429 0.941176
98 GAL NAG GAL BGC 0.571429 0.733333
99 G2I 0.571429 0.767442
100 BGC GAL FUC 0.571429 0.970588
101 BMA BMA MAN 0.571429 0.970588
102 GLC GLC G6D ACI GLC GLC GLC 0.571429 0.785714
103 GLC GAL FUC 0.571429 0.970588
104 G3I 0.571429 0.767442
105 FUC LAT 0.571429 0.970588
106 BGC GAL NAG GAL 0.571429 0.733333
107 LAT FUC 0.571429 0.970588
108 FUC GAL GLC 0.571429 0.970588
109 LAT NAG GAL 0.571429 0.733333
110 2M4 0.566038 1
111 MAN MAN 0.566038 1
112 BGC BGC 0.566038 1
113 SGA BGC 0.559322 0.702128
114 GLC GLC XYS 0.553846 0.970588
115 BGC BGC BGC XYS BGC XYS GAL 0.545455 0.942857
116 GAL BGC BGC BGC XYS BGC XYS 0.545455 0.942857
117 SOR GLC GLC GLC 0.545455 0.970588
118 LAG 0.545455 0.6
119 ACR GLC GLC GLC 0.54321 0.733333
120 ARE 0.54321 0.733333
121 GLC GLC DAF BGC 0.54321 0.733333
122 GLC GLC ACI G6D GLC GLC 0.54321 0.733333
123 GLC GLC AGL HMC GLC 0.54321 0.733333
124 AAO 0.54321 0.733333
125 BGC BGC G2F SHG 0.542857 0.846154
126 BGC BGC BGC XYS BGC XYS XYS 0.541667 0.942857
127 GLC BGC BGC XYS BGC XYS XYS 0.541667 0.942857
128 BGC BGC XYS BGC XYS BGC XYS 0.541667 0.942857
129 NLC 0.540984 0.733333
130 5GO 0.540984 0.66
131 GAL NDG 0.540984 0.733333
132 NDG GAL 0.540984 0.733333
133 GLC GLC GLC G6D ADH GLC 0.536585 0.6875
134 GLC GLC FRU 0.536232 0.868421
135 GAL BGC BGC XYS 0.536232 0.942857
136 GLC BGC BGC BGC BGC BGC BGC 0.534483 1
137 GLC BGC BGC BGC 0.534483 1
138 DEL 0.534483 0.970588
139 BGC BGC BGC 0.534483 1
140 BGC BGC BGC BGC BGC 0.534483 1
141 BGC BGC BGC GLC BGC BGC 0.534483 1
142 BGC BGC BGC ASO BGC BGC ASO 0.534483 1
143 MVP 0.533333 0.733333
144 TRE 0.531915 1
145 GLC BGC BGC BGC XYS BGC XYS XYS 0.526316 0.916667
146 BMA MAN 0.526316 0.914286
147 BMA MAN MAN 0.52459 1
148 DMU 0.523077 0.785714
149 LMT 0.523077 0.785714
150 LMU 0.523077 0.785714
151 UMQ 0.523077 0.785714
152 NAG GAL BGC 0.521127 0.733333
153 GLC ACI GLD GLC 0.519481 0.785714
154 GLC G6D ACI GLC 0.519481 0.785714
155 GLC G6D ADH GLC 0.519481 0.785714
156 GLC ACI G6D BGC 0.519481 0.785714
157 GLC BGC BGC XYS BGC XYS XYS GAL 0.518519 0.942857
158 GAL BGC BGC BGC XYS XYS 0.518519 0.942857
159 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.518519 0.942857
160 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.518519 0.942857
161 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.518519 0.942857
162 FUC BGC GAL 0.515625 0.970588
163 SOR GLC GLC 0.515152 0.970588
164 RCB 0.514286 0.622642
165 GAL BGC NAG GAL 0.513889 0.733333
166 GAL GAL GLC EMB MEC 0.512195 0.622642
167 GLA MBG 0.509091 0.942857
168 6UZ 0.5 0.846154
169 GAC 0.5 0.767442
170 ACI GLD GLC GAL 0.5 0.785714
171 GLC AGL GLC HMC 0.5 0.717391
172 GAL GAL SO4 0.5 0.702128
173 GLO GLC GLC GLC 0.5 0.942857
174 DAF GLC GLC 0.5 0.785714
175 TXT 0.5 0.767442
176 MAN MAN BMA 0.5 1
177 DAF BGC GLC 0.5 0.785714
178 GLC GLC GLC PO4 SGC GLC 0.5 0.673469
179 GLC ACI GLD GAL 0.493827 0.733333
180 QV4 0.493827 0.733333
181 GLC ACI G6D GLC 0.493827 0.733333
182 NPJ 0.485714 0.622642
183 ACR 0.481013 0.733333
184 QPS 0.481013 0.733333
185 4MU BGC BGC BGC BGC 0.480519 0.767442
186 GAL NAG MAN 0.478873 0.733333
187 MAN NAG GAL 0.478873 0.733333
188 DOM 0.474576 0.942857
189 GLO GLC GLC 0.472222 0.942857
190 MAN BMA NAG 0.471429 0.733333
191 10M 0.471429 0.733333
192 GLA GAL NAG 0.471429 0.733333
193 NAG GAL GAL 0.471429 0.733333
194 8VZ 0.46875 0.673469
195 ACR GLC 0.468354 0.733333
196 ACR GLC GLC GLC GLC 0.468354 0.733333
197 FMO 0.467742 0.868421
198 4MU BGC BGC 0.467532 0.767442
199 MGL SGC GLC GLC 0.465753 0.868421
200 CM5 0.465753 0.891892
201 BGC BGC SGC MGL 0.465753 0.868421
202 NAG GAL GAL NAG GAL 0.460526 0.6875
203 CGC 0.460317 0.941176
204 MA4 0.459459 0.891892
205 5QP 0.459016 0.885714
206 BGC GLC AC1 GLC GLC GLC AC1 0.457831 0.75
207 ACI G6D GLC ACI G6D BGC 0.457831 0.75
208 ACI GLD GLC ACI G6D BGC 0.457831 0.75
209 AC1 GLC AC1 BGC 0.457831 0.75
210 DAF GLC DAF GLC GLC 0.457831 0.75
211 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.457831 0.75
212 GAL MBG 0.457627 0.942857
213 RZM 0.457627 0.688889
214 M13 0.457627 0.942857
215 MDM 0.457627 0.942857
216 LSE 0.457143 0.6875
217 GLA GAL NAG FUC GAL GLC 0.454545 0.717391
218 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.453488 0.680851
219 MAN MNM 0.451613 0.75
220 GTM BGC BGC 0.450704 0.868421
221 MAN MAN MAN MAN 0.449275 1
222 MAN MAN BMA MAN 0.449275 1
223 ACG 0.448276 0.695652
224 GLC GLC GLC GLC 0.447761 1
225 NAG BMA 0.447761 0.653061
226 FUC GAL NAG GAL BGC 0.447059 0.717391
227 GAL A2G 0.446154 0.733333
228 GAL NGA 0.446154 0.733333
229 A2G GAL 0.446154 0.733333
230 NOJ GLC 0.444444 0.727273
231 MAN BMA MAN MAN MAN 0.442857 1
232 M5S 0.442857 1
233 GAL NAG GAL NAG GAL NAG 0.441558 0.673469
234 NAG GAL GAL NAG 0.441558 0.6875
235 MAN MAN MAN GLC 0.441176 1
236 GLA GLC 0.440678 1
237 LAK 0.440678 1
238 MLB 0.440678 1
239 BMA GLA 0.440678 1
240 GLA BMA 0.440678 1
241 BGC GLA 0.440678 1
242 MAN BMA 0.440678 1
243 GLA BGC 0.440678 1
244 GAL GAL 0.440678 1
245 BGC SGC BGC SGC BGC SGC BGC SGC 0.438356 0.916667
246 TM6 0.438356 0.916667
247 ABL 0.4375 0.702128
248 BMA FRU 0.435484 0.842105
249 FRU GAL 0.435484 0.842105
250 NOY BGC 0.435484 0.75
251 DAF GLC 0.434211 0.785714
252 DAF BGC 0.434211 0.785714
253 FUC GAL GLA 0.432836 0.970588
254 FUC GLA GLA 0.432836 0.970588
255 GAL GAL FUC 0.432836 0.970588
256 GLA GLA FUC 0.432836 0.970588
257 GLA GAL FUC 0.432836 0.970588
258 A2G GAL BGC FUC 0.428571 0.717391
259 BGC OXZ 0.428571 0.666667
260 ISX 0.428571 0.761905
261 BMA IFM 0.428571 0.744186
262 IFM BGC 0.428571 0.744186
263 VAM 0.428571 0.868421
264 9MR 0.428571 0.744186
265 IFM BMA 0.428571 0.744186
266 GLF B8D 0.428571 0.775
267 GLC GAL NAG GAL FUC FUC 0.426966 0.702128
268 7SA 0.426966 0.702128
269 BGC GAL NAG GAL FUC FUC 0.426966 0.702128
270 MAN MAN MAN BMA MAN 0.426667 1
271 GLC GLC GLC 0.42623 1
272 GLC GLC GLC GLC BGC 0.42623 1
273 GLC GLC GLC GLC GLC BGC 0.42623 1
274 MAN MAN MAN 0.42623 1
275 GLC GLC XYS XYS 0.422535 0.914286
276 GLC DMJ 0.421875 0.727273
277 BMA BMA BMA BMA GLA BMA GLA 0.420455 0.846154
278 GCS GCS 0.419355 0.804878
279 PA1 GCS 0.419355 0.804878
280 3SA 0.417722 0.733333
281 HMC AGL GLC 0.417722 0.717391
282 BGC 0.416667 0.848485
283 GLC 0.416667 0.848485
284 GLA 0.416667 0.848485
285 XZZ BGC BGC 0.416667 0.702128
286 6SA 0.416667 0.733333
287 GIV 0.416667 0.848485
288 GXL 0.416667 0.848485
289 BMA 0.416667 0.848485
290 ALL 0.416667 0.848485
291 WOO 0.416667 0.848485
292 MAN 0.416667 0.848485
293 GAL 0.416667 0.848485
294 HSD G6D GLC HSD G6D GLC BGC 0.41573 0.702128
295 ACI G6D GLC ACI G6D GLC GLC 0.41573 0.702128
296 HSD G6D GLC HSD G6D GLC GLC 0.41573 0.702128
297 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.41573 0.702128
298 GAL NAG GAL 0.415584 0.702128
299 GCS GCS GCS GCS GCS GCS 0.415385 0.804878
300 GCS GCS GCS 0.415385 0.804878
301 GCS GCS GCS GCS GCS 0.415385 0.804878
302 P3M 0.414286 0.767442
303 MAN DGO 0.412698 0.914286
304 NAG NDG BMA 0.410256 0.634615
305 NAG NAG BMA 0.410256 0.634615
306 T6P 0.409836 0.767442
307 NAG MAN GAL MAN MAN NAG GAL 0.409091 0.6875
308 FUC BGC GAL NAG GAL 0.409091 0.717391
309 AMG 0.403846 0.857143
310 MBG 0.403846 0.857143
311 GYP 0.403846 0.857143
312 MMA 0.403846 0.857143
313 MAN 7D1 0.403226 0.888889
314 GAL MGC 0.402985 0.702128
315 GAL NGA A2G 0.402778 0.673469
316 MGL SGC BGC BGC 0.402299 0.622642
317 AGL GLC HMC AGL GLC BGC 0.402174 0.680851
318 FUC NDG GAL 0.4 0.717391
319 BGC BGC XYS BGC XYS GAL 0.4 0.916667
320 A2G GAL NAG FUC GAL GLC 0.4 0.673469
321 MBG A2G 0.4 0.702128
322 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.4 0.916667
323 GLC GAL NAG GAL FUC A2G 0.4 0.673469
324 AHR 0.4 0.742857
325 FUB 0.4 0.742857
326 A2G MBG 0.4 0.702128
327 RIB 0.4 0.742857
328 GAL NAG FUC 0.4 0.717391
329 BGC BGC XYS BGC BGC XYS XYS GAL GAL 0.4 0.916667
330 GAL NDG FUC 0.4 0.717391
331 32O 0.4 0.742857
332 FUC NAG GAL 0.4 0.717391
333 Z6J 0.4 0.742857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JJJ; Ligand: CBK; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4jjj.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4JJJ; Ligand: CE6; Similar sites found: 13
This union binding pocket(no: 2) in the query (biounit: 4jjj.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4I9B 1KA 0.02795 0.42602 1.54739
2 3A16 PXO 0.01507 0.40541 2.94906
3 3QXQ CE5 0.02354 0.40448 3.38028
4 2HZQ STR 0.002848 0.46314 5.17241
5 2VFT SOR 0.0137 0.4163 5.21327
6 1P0Z FLC 0.01442 0.42519 5.34351
7 4WVW SLT 0.01138 0.42949 5.55556
8 3QRC SCR 0.007335 0.43054 6.36943
9 4IAW LIZ 0.02197 0.40992 6.38298
10 5F6U 5VK 0.003053 0.45205 7.00637
11 5V3D FCN 0.03667 0.40147 7.58621
12 4NS0 PIO 0.03278 0.41064 9.02256
13 4XCB AKG 0.007618 0.4384 10.728
Pocket No.: 3; Query (leader) PDB : 4JJJ; Ligand: CBI; Similar sites found: 1
This union binding pocket(no: 3) in the query (biounit: 4jjj.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5THZ SAH 0.0318 0.40194 2.96296
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