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Receptor
PDB id Resolution Class Description Source Keywords
1UU6 1.4 Å EC: 3.2.1.4 X-RAY CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMICOLA GRISEA CEL12A IN COMPLEX WITH A SOAKED CELLOPENTAOSE HUMICOLA GRISEA HYDROLASE CELLULASE CELLULOSE DEGRADATION ENDOGLUCANASE GLYCOSYL HYDROLASE GH FAMILY 12 HUMICOLA GRISEA CEL12A LIGAND COMPLEX
Ref.: CRYSTAL COMPLEX STRUCTURES REVEAL HOW SUBSTRATE IS BOUND IN THE -4 TO THE +2 BINDING SITES OF HUMICOLA GRISEA CEL12A J.MOL.BIOL. V. 342 1505 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC BGC BGC BGC A:301;
Valid;
none;
submit data
666.579 n/a O(C1C...
PG4 A:401;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UU6 1.4 Å EC: 3.2.1.4 X-RAY CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMICOLA GRISEA CEL12A IN COMPLEX WITH A SOAKED CELLOPENTAOSE HUMICOLA GRISEA HYDROLASE CELLULASE CELLULOSE DEGRADATION ENDOGLUCANASE GLYCOSYL HYDROLASE GH FAMILY 12 HUMICOLA GRISEA CEL12A LIGAND COMPLEX
Ref.: CRYSTAL COMPLEX STRUCTURES REVEAL HOW SUBSTRATE IS BOUND IN THE -4 TO THE +2 BINDING SITES OF HUMICOLA GRISEA CEL12A J.MOL.BIOL. V. 342 1505 2004
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 40 families.
1 1UU5 - BGC BGC BGC BGC n/a n/a
2 1UU4 - BGC BGC n/a n/a
3 1UU6 - BGC BGC BGC BGC n/a n/a
4 1W2U - BGC BGC BGC BGC n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 38 families.
1 1UU5 - BGC BGC BGC BGC n/a n/a
2 1UU4 - BGC BGC n/a n/a
3 1UU6 - BGC BGC BGC BGC n/a n/a
4 1W2U - BGC BGC BGC BGC n/a n/a
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 1UU5 - BGC BGC BGC BGC n/a n/a
2 1UU4 - BGC BGC n/a n/a
3 1UU6 - BGC BGC BGC BGC n/a n/a
4 1W2U - BGC BGC BGC BGC n/a n/a
5 5GM4 - CTT C24 H42 O21 C([C@@H]1[....
6 5GM5 - CBI C12 H22 O11 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGC BGC BGC BGC; Similar ligands found: 322
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC BGC GLC 1 1
2 CE8 1 1
3 BGC GLC GLC GLC 1 1
4 CT3 1 1
5 GLA GAL GLC 1 1
6 MAN MAN BMA BMA BMA BMA 1 1
7 BGC GLC GLC 1 1
8 BGC BGC BGC BGC 1 1
9 GLC BGC BGC BGC BGC BGC 1 1
10 GLC BGC BGC 1 1
11 GLC GLC GLC GLC GLC GLC GLC GLC GLC 1 1
12 BGC GLC GLC GLC GLC 1 1
13 B4G 1 1
14 CEY 1 1
15 GLC GLC BGC 1 1
16 MAN BMA BMA BMA BMA 1 1
17 MLR 1 1
18 GAL GAL GAL 1 1
19 BGC BGC BGC BGC BGC BGC 1 1
20 MAN BMA BMA BMA BMA BMA 1 1
21 GLC BGC BGC BGC 1 1
22 CTT 1 1
23 DXI 1 1
24 CEX 1 1
25 CE5 1 1
26 GLC GLC GLC GLC GLC 1 1
27 BMA MAN BMA 1 1
28 CE6 1 1
29 BGC BGC BGC BGC BGC BGC BGC BGC BGC 1 1
30 GLA GAL BGC 1 1
31 BMA BMA BMA 1 1
32 MTT 1 1
33 MAN BMA BMA 1 1
34 GLC GAL GAL 1 1
35 BGC BGC BGC 1 1
36 BGC BGC BGC BGC BGC 1 1
37 BGC GLC GLC GLC GLC GLC GLC 1 1
38 BGC BGC GLC 1 1
39 BMA BMA BMA BMA BMA BMA 1 1
40 BMA BMA BMA BMA BMA 1 1
41 CTR 1 1
42 GLC BGC BGC BGC BGC 1 1
43 BGC BGC BGC GLC 1 1
44 MT7 1 1
45 LBT 0.909091 1
46 BMA GAL 0.909091 1
47 GLA GLA 0.909091 1
48 CBI 0.909091 1
49 LAT 0.909091 1
50 BGC GAL 0.909091 1
51 BGC BMA 0.909091 1
52 GLC GAL 0.909091 1
53 MAL 0.909091 1
54 GLA GAL 0.909091 1
55 B2G 0.909091 1
56 GAL BGC 0.909091 1
57 CBK 0.909091 1
58 MAB 0.909091 1
59 N9S 0.909091 1
60 BGC BGC BGC BGC BGC BGC BGC BGC 0.830189 1
61 LAT GLA 0.765957 1
62 BMA BMA GLA BMA BMA 0.758621 1
63 GLA GAL GAL 0.754717 1
64 GLC GLC GLC BGC 0.741379 1
65 BMA BMA BMA BMA 0.672414 0.941176
66 MMA MAN 0.653846 0.942857
67 DR5 0.653846 0.942857
68 NGA GAL BGC 0.650794 0.733333
69 GLA EGA 0.648148 0.942857
70 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.647059 0.942857
71 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.647059 0.942857
72 BGC BGC BGC XYS BGC BGC 0.647059 0.942857
73 XYT 0.637931 0.767442
74 ABD 0.637681 0.75
75 GAL NGA GLA BGC GAL 0.628571 0.733333
76 GLC GLC XYP 0.622951 1
77 GLA GAL BGC 5VQ 0.62069 0.891892
78 G2F BGC BGC BGC BGC BGC 0.616667 0.868421
79 BGC BGC XYS BGC 0.61194 0.942857
80 MAL EDO 0.607143 0.942857
81 U63 0.6 0.891892
82 BGC BGC BGC XYS GAL 0.6 0.942857
83 NGA GLA GAL BGC 0.591549 0.733333
84 GLA GAL GLC NBU 0.590164 0.846154
85 M3M 0.584906 1
86 LB2 0.584906 1
87 NGR 0.584906 1
88 MAN GLC 0.584906 1
89 BGC BGC BGC FRU 0.580645 0.868421
90 LAT NAG GAL 0.577465 0.733333
91 GLC GAL NAG GAL 0.577465 0.733333
92 BGC GLA GAL FUC 0.573529 0.970588
93 G2I 0.571429 0.767442
94 LAT FUC 0.571429 0.970588
95 GAL FUC 0.571429 0.941176
96 BGC GAL NAG GAL 0.571429 0.733333
97 OXZ BGC BGC 0.571429 0.6875
98 GAL NAG GAL GLC 0.571429 0.733333
99 BGC GAL FUC 0.571429 0.970588
100 FUC GAL GLC 0.571429 0.970588
101 GLC GLC G6D ACI GLC GLC GLC 0.571429 0.733333
102 G3I 0.571429 0.767442
103 GLC GAL FUC 0.571429 0.970588
104 8B7 0.571429 0.970588
105 2M4 0.566038 1
106 BQZ 0.56 0.909091
107 GLC GLC XYS 0.553846 0.970588
108 SOR GLC GLC GLC 0.545455 0.970588
109 GLO GLC GLC GLC 0.545455 0.970588
110 BGC BGC BGC XYS BGC XYS GAL 0.545455 0.942857
111 LAG 0.545455 0.6
112 GAL BGC BGC BGC XYS BGC XYS 0.545455 0.942857
113 GLC GLC DAF BGC 0.54321 0.702128
114 GLC GLC AGL HMC GLC 0.54321 0.702128
115 ARE 0.54321 0.733333
116 ACR GLC GLC GLC 0.54321 0.702128
117 GLC GLC ACI G6D GLC GLC 0.54321 0.702128
118 AAO 0.54321 0.733333
119 GLC BGC BGC XYS BGC XYS XYS 0.541667 0.942857
120 BGC BGC XYS BGC XYS BGC XYS 0.541667 0.942857
121 BGC BGC BGC XYS BGC XYS XYS 0.541667 0.942857
122 GAL NDG 0.540984 0.733333
123 NLC 0.540984 0.733333
124 5GO 0.540984 0.66
125 NDG GAL 0.540984 0.733333
126 GAL BGC BGC XYS 0.536232 0.942857
127 BGC BGC BGC GLC BGC BGC 0.534483 1
128 GLC BGC BGC BGC BGC BGC BGC 0.534483 1
129 DEL 0.534483 0.970588
130 MVP 0.533333 0.733333
131 SGA BGC 0.532258 0.66
132 TRE 0.531915 1
133 BGC BGC 0.526316 0.914286
134 BMA BMA 0.526316 0.914286
135 LMT 0.523077 0.785714
136 LMU 0.523077 0.785714
137 UMQ 0.523077 0.785714
138 DMU 0.523077 0.785714
139 NAG GAL BGC 0.521127 0.733333
140 GLC ACI GLD GLC 0.519481 0.733333
141 GLC G6D ACI GLC 0.519481 0.733333
142 GLC G6D ADH GLC 0.519481 0.733333
143 GLC ACI G6D BGC 0.519481 0.733333
144 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.518519 0.942857
145 GAL BGC BGC BGC XYS XYS 0.518519 0.942857
146 GLC BGC BGC XYS BGC XYS XYS GAL 0.518519 0.942857
147 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.518519 0.942857
148 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.518519 0.942857
149 BMA MAN MAN MAN 0.516129 1
150 FUC BGC GAL 0.515625 0.970588
151 SOR GLC GLC 0.515152 0.970588
152 RCB 0.514286 0.622642
153 GAL BGC NAG GAL 0.513889 0.733333
154 GLA MBG 0.509091 0.942857
155 ACI GLD GLC GAL 0.506667 0.733333
156 DAF GLC GLC 0.506667 0.733333
157 DAF BGC GLC 0.506667 0.733333
158 6UZ 0.5 0.846154
159 TXT 0.5 0.767442
160 GAC 0.5 0.767442
161 BMA BMA MAN 0.5 1
162 MAN MAN BMA 0.5 1
163 GLC ACI GLD GAL 0.493827 0.702128
164 GLC ACI G6D GLC 0.493827 0.702128
165 QV4 0.493827 0.733333
166 GLC GLC GLC PO4 SGC GLC 0.487805 0.66
167 NPJ 0.485714 0.622642
168 MAN BMA MAN 0.484375 1
169 ACR 0.481013 0.733333
170 QPS 0.481013 0.733333
171 4MU BGC BGC BGC BGC 0.480519 0.767442
172 GAL NAG MAN 0.478873 0.733333
173 DOM 0.474576 0.942857
174 GLO GLC GLC 0.472222 0.942857
175 GLA GAL NAG 0.471429 0.733333
176 10M 0.471429 0.733333
177 MAN BMA NAG 0.471429 0.733333
178 GAL GAL SO4 0.469697 0.66
179 8VZ 0.46875 0.673469
180 FMO 0.467742 0.868421
181 4MU BGC BGC 0.467532 0.767442
182 BGC BGC SGC MGL 0.465753 0.868421
183 MGL SGC GLC GLC 0.465753 0.868421
184 CM5 0.465753 0.891892
185 MGL SGC BGC BGC 0.465753 0.868421
186 ACR GLC 0.4625 0.702128
187 ACR GLC GLC GLC GLC 0.4625 0.702128
188 NAG GAL GAL NAG GAL 0.460526 0.6875
189 CGC 0.460317 0.941176
190 MA4 0.459459 0.891892
191 5QP 0.459016 0.885714
192 ACI G6D GLC ACI G6D BGC 0.457831 0.702128
193 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.457831 0.702128
194 BGC GLC AC1 GLC GLC GLC AC1 0.457831 0.702128
195 AC1 GLC AC1 BGC 0.457831 0.702128
196 DAF GLC DAF GLC GLC 0.457831 0.702128
197 ACI GLD GLC ACI G6D BGC 0.457831 0.702128
198 M13 0.457627 0.942857
199 MDM 0.457627 0.942857
200 GAL MBG 0.457627 0.942857
201 RZM 0.457627 0.688889
202 LSE 0.457143 0.6875
203 GLA GAL NAG FUC GAL GLC 0.454545 0.717391
204 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.453488 0.653061
205 GTM BGC BGC 0.450704 0.868421
206 MAN MAN MAN MAN 0.449275 1
207 MAN MAN BMA MAN 0.449275 1
208 ACG 0.448276 0.695652
209 NAG BMA 0.447761 0.653061
210 FUC GAL NAG GAL BGC 0.447059 0.717391
211 GAL GLC NAG GAL FUC 0.447059 0.717391
212 GLC NAG GAL GAL FUC 0.447059 0.717391
213 GAL A2G 0.446154 0.733333
214 A2G GAL 0.446154 0.733333
215 GAL NGA 0.446154 0.733333
216 BMA MAN MAN MAN MAN 0.444444 1
217 MAN BMA MAN MAN MAN 0.442857 1
218 M5S 0.442857 1
219 NAG GAL GAL NAG 0.441558 0.6875
220 GAL NAG GAL NAG GAL NAG 0.441558 0.673469
221 MAN MAN MAN GLC 0.441176 1
222 GLA GLC 0.440678 1
223 BGC GLA 0.440678 1
224 MAN BMA 0.440678 1
225 BGC GLC 0.440678 1
226 GLA BGC 0.440678 1
227 MAN MAN 0.440678 1
228 GLC BGC 0.440678 1
229 BMA MAN 0.440678 1
230 LAK 0.440678 1
231 GAL GAL 0.440678 1
232 BMA GLA 0.440678 1
233 GLA BMA 0.440678 1
234 GAL GLC 0.440678 1
235 MLB 0.440678 1
236 GLC GLC 0.440678 1
237 DAF GLC 0.44 0.733333
238 DAF BGC 0.44 0.733333
239 BGC SGC BGC SGC BGC SGC BGC SGC 0.438356 0.916667
240 TM6 0.438356 0.916667
241 ABL 0.4375 0.702128
242 FRU GAL 0.435484 0.842105
243 BMA FRU 0.435484 0.842105
244 FUC GAL GLA 0.432836 0.970588
245 GLA GAL FUC 0.432836 0.970588
246 GLA GLA FUC 0.432836 0.970588
247 GAL GAL FUC 0.432836 0.970588
248 FUC GLA GLA 0.432836 0.970588
249 BMA IFM 0.428571 0.711111
250 A2G GAL BGC FUC 0.428571 0.717391
251 BGC OXZ 0.428571 0.666667
252 IFM BGC 0.428571 0.711111
253 VAM 0.428571 0.868421
254 IFM BMA 0.428571 0.711111
255 GLF B8D 0.428571 0.775
256 9MR 0.428571 0.744186
257 ISX 0.428571 0.761905
258 BGC GAL NAG GAL FUC FUC 0.426966 0.702128
259 7SA 0.426966 0.702128
260 GLC GAL NAG GAL FUC FUC 0.426966 0.702128
261 MAN MAN MAN BMA MAN 0.426667 1
262 GLC GLC GLC GLC GLC BGC 0.42623 1
263 BMA MAN MAN 0.42623 1
264 GLC GLC GLC 0.42623 1
265 MAN MAN MAN 0.42623 1
266 GLC GLC GLC GLC BGC 0.42623 1
267 NOJ GLC 0.421875 0.695652
268 GLC DMJ 0.421875 0.695652
269 NOY BGC 0.421875 0.702128
270 MAN MNM 0.421875 0.702128
271 PA1 GCS 0.419355 0.767442
272 GCS GCS 0.419355 0.767442
273 HMC AGL GLC 0.417722 0.717391
274 3SA 0.417722 0.733333
275 GAL 0.416667 0.848485
276 GXL 0.416667 0.848485
277 ALL 0.416667 0.848485
278 6SA 0.416667 0.733333
279 GLA 0.416667 0.848485
280 GLC 0.416667 0.848485
281 MAN 0.416667 0.848485
282 XZZ BGC BGC 0.416667 0.702128
283 WOO 0.416667 0.848485
284 BMA 0.416667 0.848485
285 BGC 0.416667 0.848485
286 GIV 0.416667 0.848485
287 HSD G6D GLC HSD G6D GLC BGC 0.41573 0.673469
288 ACI G6D GLC ACI G6D GLC GLC 0.41573 0.673469
289 HSD G6D GLC HSD G6D GLC GLC 0.41573 0.673469
290 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.41573 0.673469
291 GAL NAG GAL 0.415584 0.702128
292 GCS GCS GCS GCS GCS 0.415385 0.767442
293 GCS GCS GCS GCS GCS GCS 0.415385 0.767442
294 GCS GCS GCS 0.415385 0.767442
295 P3M 0.414286 0.767442
296 MAN DGO 0.412698 0.914286
297 AGL GLC HMC AGL GLC BGC 0.411111 0.653061
298 NAG NDG BMA 0.410256 0.634615
299 NAG NAG BMA 0.410256 0.634615
300 T6P 0.409836 0.767442
301 GDQ GLC 0.409091 0.666667
302 MAN G63 0.409091 0.653061
303 FUC BGC GAL NAG GAL 0.409091 0.717391
304 AMG 0.403846 0.857143
305 GYP 0.403846 0.857143
306 MMA 0.403846 0.857143
307 MBG 0.403846 0.857143
308 MAN 7D1 0.403226 0.888889
309 GAL MGC 0.402985 0.702128
310 BGC BGC XYS BGC XYS GAL 0.4 0.916667
311 Z6J 0.4 0.742857
312 RIB 0.4 0.742857
313 FUC NDG GAL 0.4 0.717391
314 A2G MBG 0.4 0.702128
315 A2G GAL NAG FUC GAL GLC 0.4 0.673469
316 AHR 0.4 0.742857
317 GLC GAL NAG GAL FUC A2G 0.4 0.673469
318 MAN MAN MAN MAN MAN MAN MAN 0.4 1
319 GAL NDG FUC 0.4 0.717391
320 FUB 0.4 0.742857
321 32O 0.4 0.742857
322 MBG A2G 0.4 0.702128
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UU6; Ligand: BGC BGC BGC BGC; Similar sites found with APoc: 110
This union binding pocket(no: 1) in the query (biounit: 1uu6.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 1SNN 5RP 0.892857
2 5H9Q TD2 1.93548
3 3PUR 2HG 2.23214
4 2IGA XX2 2.23214
5 3JQG AX6 2.23214
6 3BMQ AX5 2.23214
7 6D61 4AA 2.5641
8 1I82 BGC BGC 2.6455
9 4HK8 XYP XYP XYP XYP XYP XYP 2.6455
10 4C1W SLT 2.65957
11 6GK6 MYR 2.67857
12 2JIG PD2 2.67857
13 4OPC PGT 2.67857
14 4AZC NGW 2.67857
15 5EO8 TFU 2.67857
16 4ZWP M44 2.67857
17 3WG3 A2G GAL NAG FUC 2.80899
18 2BOS GLA GAL 2.94118
19 2QL9 CIT 3.09278
20 3K4Z CBI 3.125
21 1VJ7 GDP 3.125
22 3MPB FRU 3.125
23 1Y7P RIP 3.13901
24 4WVW SLT 3.47222
25 2B56 U5P 3.57143
26 5X7Q GLC GLC GLC GLC 3.57143
27 5NGL NOJ BGC 3.57143
28 3NV3 GAL NAG MAN 3.62319
29 2IDO TMP 3.76344
30 3GM5 CIT 3.77358
31 1H4H XYP XYS XYP 3.82775
32 6FA4 D1W 4.04624
33 4ZU4 4TG 4.05405
34 1Y9Q MED 4.16667
35 2D6M LBT 4.40252
36 4MA6 28E 4.4586
37 5GLT BGC GAL NAG GAL 4.46429
38 3LJU IP9 4.46429
39 4D4U FUC GAL NAG 4.46429
40 3B6R CRN 4.46429
41 2CIR BG6 4.46429
42 1OFZ FUC 4.46429
43 1OFZ FUL 4.46429
44 3MI3 LYS 4.46429
45 5LXB 7A9 4.46429
46 4RPM HXC 4.46429
47 4D52 GXL 4.46429
48 4D52 GIV 4.46429
49 1S5O 152 4.91071
50 5DXT 5H5 4.91071
51 5NLD LBT 5.03597
52 1C1L GAL BGC 5.10949
53 4H6B 10X 5.12821
54 4H6B 10Y 5.12821
55 5T7I LAT NAG GAL 5.16129
56 1IS3 LAT 5.18518
57 2XOM GAL GAL GAL 5.26316
58 3WV6 GAL BGC 5.35714
59 4QCK ASD 5.35714
60 5HV0 AKG 5.52995
61 6F7X MFU 5.55556
62 2BS5 BGC GAL FUC 5.55556
63 6CED EYA 5.60748
64 4QDC ASD 5.80357
65 1Q19 SSC 5.80357
66 2AK3 AMP 5.80357
67 2RNF UM3 5.83333
68 5FPX GLY SER SER HIS HIS HIS HIS HIS 6.19469
69 4YLZ LAT NAG GAL 6.53595
70 6FOF LAT 6.63265
71 3AI3 SOL 6.69643
72 5FQ0 FLC 7.01754
73 1M3U KPL 7.14286
74 3M3E GAL A2G NPO 7.45342
75 2XN3 ID8 7.58929
76 3BRN SRO 7.64331
77 1N5S ADL 8.03571
78 4FFG LBS 8.03571
79 3P3N AKG 8.03571
80 1H2K OGA 8.03571
81 5OKG XYT 8.03571
82 2ZHL NAG GAL GAL NAG 8.10811
83 5OCG 9R5 8.46561
84 4XCB AKG 8.48214
85 5AIG VPR 8.8
86 2AOT 2PM 8.92857
87 5FYR INS 8.92857
88 2P7Q GG6 9.02256
89 6EOM ALA LYS 9.375
90 5D6T NGA 9.82143
91 2Z77 HE7 10.0719
92 5DG2 GAL GLC 10.3704
93 2QX0 PH2 10.6918
94 4IMO PWZ 10.7955
95 5NBW 8SK 10.8108
96 4D06 NAR 11.6071
97 1KJ1 MAN 11.9266
98 5TFZ 7BC 12
99 4RYV ZEA 13.5484
100 4QDF 30Q 14.7321
101 3OUM TOF 14.7321
102 4Y24 TD2 15.5844
103 5JSP DQY 15.9204
104 1W6P NDG GAL 17.9104
105 1GZW GAL BGC 17.9104
106 1W6M GAL 17.9104
107 1W6O LAT 17.9104
108 3OYW TDG 17.9104
109 2JEN GLC GLC XYS XYS 43.75
110 2JEN GLC GLC BGC XYS BGC XYS 43.75
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