Receptor
PDB id Resolution Class Description Source Keywords
1ECE 2.4 Å EC: 3.2.1.4 ACIDOTHERMUS CELLULOLYTICUS ENDOCELLULASE E1 CATALYTIC DOMAIN IN COMPLEX WITH A CELLOTETRAOSE ACIDOTHERMUS CELLULOLYTICUS CELLULASE ENDOCELLULASE GLYCOSYL HYDROLASE
Ref.: CRYSTAL STRUCTURE OF THERMOSTABLE FAMILY 5 ENDOCELLULASE E1 FROM ACIDOTHERMUS CELLULOLYTICUS IN COMPLEX WITH CELLOTETRAOSE. BIOCHEMISTRY V. 35 10648 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC BGC BGC BGC A:401;
B:401;
Valid;
Valid;
none;
none;
submit data
666.579 n/a O(C1O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ECE 2.4 Å EC: 3.2.1.4 ACIDOTHERMUS CELLULOLYTICUS ENDOCELLULASE E1 CATALYTIC DOMAIN IN COMPLEX WITH A CELLOTETRAOSE ACIDOTHERMUS CELLULOLYTICUS CELLULASE ENDOCELLULASE GLYCOSYL HYDROLASE
Ref.: CRYSTAL STRUCTURE OF THERMOSTABLE FAMILY 5 ENDOCELLULASE E1 FROM ACIDOTHERMUS CELLULOLYTICUS IN COMPLEX WITH CELLOTETRAOSE. BIOCHEMISTRY V. 35 10648 1996
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 1ECE - BGC BGC BGC BGC n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 37 families.
1 1ECE - BGC BGC BGC BGC n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 1ECE - BGC BGC BGC BGC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGC BGC BGC BGC; Similar ligands found: 276
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC BGC BGC BGC 1 1
2 BGC BGC BGC BGC BGC BGC BGC BGC 1 1
3 GLA GAL GAL 0.924528 1
4 GLA GAL BGC 0.924528 1
5 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.830189 1
6 B4G 0.830189 1
7 CEX 0.830189 1
8 CE8 0.830189 1
9 CT3 0.830189 1
10 DXI 0.830189 1
11 BGC GLC GLC GLC GLC 0.830189 1
12 CTT 0.830189 1
13 BGC GLC GLC GLC 0.830189 1
14 MAN MAN BMA BMA BMA BMA 0.830189 1
15 GLC GAL GAL 0.830189 1
16 MAN BMA BMA BMA BMA 0.830189 1
17 GAL GAL GAL 0.830189 1
18 BGC GLC GLC GLC GLC GLC GLC 0.830189 1
19 GLA GAL GLC 0.830189 1
20 MTT 0.830189 1
21 MT7 0.830189 1
22 GLC BGC BGC 0.830189 1
23 CEY 0.830189 1
24 BMA BMA BMA 0.830189 1
25 GLC BGC BGC BGC BGC BGC 0.830189 1
26 BGC BGC BGC GLC 0.830189 1
27 GLC BGC GLC 0.830189 1
28 MLR 0.830189 1
29 BGC GLC GLC 0.830189 1
30 GLC GLC BGC 0.830189 1
31 BMA MAN BMA 0.830189 1
32 BMA BMA BMA BMA BMA BMA 0.830189 1
33 CTR 0.830189 1
34 GLC BGC BGC BGC BGC 0.830189 1
35 GLC GLC GLC GLC GLC GLC GLC GLC 0.830189 1
36 BMA BMA BMA BMA BMA 0.830189 1
37 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.830189 1
38 BGC BGC BGC BGC BGC BGC 0.830189 1
39 CE6 0.830189 1
40 CE5 0.830189 1
41 GLC GLC GLC GLC GLC GLC GLC 0.830189 1
42 MAN BMA BMA 0.830189 1
43 GLC GLC GLC GLC GLC 0.830189 1
44 GLC GLC BGC GLC GLC GLC GLC 0.830189 1
45 MAN BMA BMA BMA BMA BMA 0.77193 0.970588
46 BMA BMA BMA BMA BMA BMA MAN 0.77193 0.970588
47 GLA GAL 0.754717 1
48 GLC BGC 0.754717 1
49 BMA BMA 0.754717 1
50 BGC BMA 0.754717 1
51 GLA GLA 0.754717 1
52 BGC GAL 0.754717 1
53 CBI 0.754717 1
54 BGC GLC 0.754717 1
55 GAL GLC 0.754717 1
56 BMA GAL 0.754717 1
57 N9S 0.754717 1
58 B2G 0.754717 1
59 GLC GAL 0.754717 1
60 MAB 0.754717 1
61 LBT 0.754717 1
62 GAL BGC 0.754717 1
63 CBK 0.754717 1
64 LAT 0.754717 1
65 MAL MAL 0.754717 0.970588
66 MAL 0.754717 1
67 BGC BGC GLC 0.741379 1
68 GAL NGA GLA BGC GAL 0.732394 0.733333
69 NGA GLA GAL BGC 0.694444 0.733333
70 BGC BGC BGC ASO BGC BGC ASO 0.689655 1
71 GLC BGC BGC BGC 0.689655 1
72 BGC BGC BGC BGC BGC 0.689655 1
73 BGC BGC BGC GLC BGC BGC 0.689655 1
74 GLC BGC BGC BGC BGC BGC BGC 0.689655 1
75 BGC BGC BGC 0.689655 1
76 GLC GAL NAG GAL 0.680556 0.733333
77 LAT NAG GAL 0.676056 0.733333
78 BGC GAL NAG GAL 0.676056 0.733333
79 GAL NAG GAL BGC 0.676056 0.733333
80 BMA BMA GLA BMA BMA 0.656716 1
81 LAT GLA 0.642857 1
82 GLC GLC GLC BGC 0.641791 1
83 NAG GAL BGC 0.625 0.733333
84 LB2 0.603448 1
85 M3M 0.603448 1
86 MAN GLC 0.603448 1
87 NAG GAL GAL 0.6 0.733333
88 MAN BMA NAG 0.6 0.733333
89 GLA GAL NAG 0.6 0.733333
90 GLC GLC GLC GLC GLC GLC 0.588235 1
91 SGA BGC 0.578125 0.702128
92 MAN MAN MAN GLC 0.573529 1
93 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.571429 0.942857
94 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.571429 0.942857
95 BGC BGC BGC XYS BGC BGC 0.571429 0.942857
96 NGA GAL BGC 0.569444 0.733333
97 ABD 0.564103 0.75
98 5GO 0.560606 0.66
99 NAG GAL GAL NAG GAL 0.558442 0.6875
100 MMA MAN 0.557377 0.942857
101 M13 0.557377 0.942857
102 DR5 0.557377 0.942857
103 MDM 0.557377 0.942857
104 GAL MBG 0.557377 0.942857
105 GLA EGA 0.555556 0.942857
106 BGC GLA GAL FUC 0.546667 0.970588
107 GLC GLC BGC XYS BGC XYS 0.545455 0.942857
108 GLC GLC XYP 0.542857 1
109 P3M 0.542857 0.767442
110 BGC BGC XYS BGC 0.539474 0.942857
111 GLA GAL NAG FUC GAL GLC 0.539326 0.717391
112 GAL NAG GAL NAG GAL NAG 0.538462 0.673469
113 NAG GAL GAL NAG 0.538462 0.6875
114 GLA GAL BGC 5VQ 0.537313 0.891892
115 G2F BGC BGC BGC BGC BGC 0.536232 0.868421
116 FUC GAL NAG GAL BGC 0.534884 0.717391
117 BGC BGC BGC XYS GAL 0.531646 0.942857
118 MAL EDO 0.523077 0.942857
119 BMA MAN MAN 0.522388 1
120 U63 0.515625 0.891892
121 BMA BMA MAN 0.515625 0.970588
122 GLA GAL GLC NBU 0.514286 0.846154
123 GLC GLC G6D ACI GLC GLC GLC 0.511628 0.785714
124 GLC GAL NAG GAL FUC FUC 0.511111 0.702128
125 BGC GAL NAG GAL FUC FUC 0.511111 0.702128
126 BGC BGC 0.508197 1
127 MAN MAN 0.508197 1
128 2M4 0.508197 1
129 OXZ BGC BGC 0.5 0.6875
130 GAL GAL SO4 0.5 0.702128
131 FUC GAL GLC 0.5 0.970588
132 BGC GAL FUC 0.5 0.970588
133 LAT FUC 0.5 0.970588
134 GLC GAL FUC 0.5 0.970588
135 G2I 0.5 0.767442
136 FUC LAT 0.5 0.970588
137 G3I 0.5 0.767442
138 FUC BGC GAL NAG GAL 0.494382 0.717391
139 MAN MAN BMA MAN 0.493151 1
140 MAN MAN MAN MAN 0.493151 1
141 GAL FUC 0.492308 0.941176
142 AAO 0.488889 0.733333
143 GLC GLC DAF BGC 0.488889 0.733333
144 ACR GLC GLC GLC 0.488889 0.733333
145 ARE 0.488889 0.733333
146 GLC GLC ACI G6D GLC GLC 0.488889 0.733333
147 GLC GLC AGL HMC GLC 0.488889 0.733333
148 BGC BGC BGC XYS BGC XYS GAL 0.488372 0.942857
149 GAL BGC BGC BGC XYS BGC XYS 0.488372 0.942857
150 MAN BMA MAN MAN MAN 0.486486 1
151 M5S 0.486486 1
152 GLC GLC XYS 0.486486 0.970588
153 GLC GLC GLC G6D ADH GLC 0.483516 0.6875
154 BGC BGC BGC XYS BGC XYS XYS 0.481481 0.942857
155 BGC BGC XYS BGC XYS BGC XYS 0.481481 0.942857
156 GLC BGC BGC XYS BGC XYS XYS 0.481481 0.942857
157 BGC BGC G2F SHG 0.481013 0.846154
158 LAG 0.48 0.6
159 SOR GLC GLC GLC 0.48 0.970588
160 A2G GAL NAG FUC GAL GLC 0.479167 0.673469
161 GLC GAL NAG GAL FUC A2G 0.479167 0.673469
162 GAL GAL GLC EMB MEC 0.477778 0.622642
163 BMA MAN 0.476923 0.914286
164 GAL BGC BGC XYS 0.474359 0.942857
165 GLC GLC FRU 0.474359 0.868421
166 NLC 0.471429 0.733333
167 NDG GAL 0.471429 0.733333
168 GAL NDG 0.471429 0.733333
169 NAG NAG BMA MAN 0.471264 0.634615
170 GLC BGC BGC BGC XYS BGC XYS XYS 0.470588 0.916667
171 MAN MAN MAN BMA MAN 0.468354 1
172 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.466667 0.942857
173 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.466667 0.942857
174 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.466667 0.942857
175 GLC BGC BGC XYS BGC XYS XYS GAL 0.466667 0.942857
176 GAL BGC BGC BGC XYS XYS 0.466667 0.942857
177 GLC G6D ADH GLC 0.465116 0.785714
178 GLC G6D ACI GLC 0.465116 0.785714
179 GLC ACI G6D BGC 0.465116 0.785714
180 GLC ACI GLD GLC 0.465116 0.785714
181 TXT 0.464286 0.767442
182 ACI GLD GLC GAL 0.464286 0.785714
183 DAF BGC GLC 0.464286 0.785714
184 DAF GLC GLC 0.464286 0.785714
185 GAC 0.464286 0.767442
186 MVP 0.463768 0.733333
187 DEL 0.462687 0.970588
188 NAG GAL NAG 0.4625 0.6875
189 GLO GLC GLC GLC 0.4625 0.942857
190 NAG BMA MAN MAN MAN MAN 0.45977 0.733333
191 DMU 0.459459 0.785714
192 UMQ 0.459459 0.785714
193 LMU 0.459459 0.785714
194 LMT 0.459459 0.785714
195 GAL BGC NAG GAL 0.45679 0.733333
196 MAN MAN BMA 0.455882 1
197 RCB 0.455696 0.622642
198 SOR GLC GLC 0.453333 0.970588
199 4MU MAN MAN 0.452381 0.767442
200 BGC BGC ZZ1 0.452381 0.767442
201 GLC GLC GLC GLC 0.452055 1
202 FUC BGC GAL 0.452055 0.970588
203 GLC AGL GLC HMC 0.450549 0.717391
204 GLC GLC GLC PO4 SGC GLC 0.449438 0.673469
205 ACR 0.448276 0.733333
206 QPS 0.448276 0.733333
207 4MU BGC BGC BGC BGC 0.447059 0.767442
208 GLA MAN RAM ABE GLA MAN RAM ABE 0.446809 0.868421
209 GLA MAN RAM TYV GLA MAN RAM TYV 0.446809 0.868421
210 TRE 0.446429 1
211 NAG NAG BMA MAN MAN 0.445652 0.6875
212 MAN MAN NAG MAN NAG 0.445652 0.6875
213 QV4 0.444444 0.733333
214 GLC ACI GLD GAL 0.444444 0.733333
215 GLC ACI G6D GLC 0.444444 0.733333
216 GAL NAG MAN 0.443038 0.733333
217 MAN NAG GAL 0.443038 0.733333
218 CGC 0.442857 0.941176
219 6UZ 0.441558 0.846154
220 GLA MBG 0.4375 0.942857
221 GLO GLC GLC 0.4375 0.942857
222 ACR GLC 0.436782 0.733333
223 ACR GLC GLC GLC GLC 0.436782 0.733333
224 4MU BGC BGC 0.435294 0.767442
225 MAN MMA MAN 0.432432 0.942857
226 MGL SGC GLC GLC 0.432099 0.868421
227 BGC BGC SGC MGL 0.432099 0.868421
228 NPJ 0.43038 0.622642
229 ACI G6D GLC ACI G6D BGC 0.428571 0.75
230 ACI GLD GLC ACI G6D BGC 0.428571 0.75
231 AC1 GLC AC1 BGC 0.428571 0.75
232 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.428571 0.75
233 DAF GLC DAF GLC GLC 0.428571 0.75
234 BGC GLC AC1 GLC GLC GLC AC1 0.428571 0.75
235 FUC BGC GAL NAG 0.426966 0.717391
236 OPM MAN MAN 0.425 0.804878
237 GLA MAN RAM RAM ABE MAN GLA 0.42 0.868421
238 NAG MAN GAL BMA NAG MAN NAG GAL 0.418367 0.673469
239 NAG MAN GAL BMA NDG MAN NAG GAL 0.418367 0.673469
240 MAN BMA NAG NAG MAN NAG GAL GAL 0.418367 0.673469
241 NAG MAN MAN MAN NAG GAL NAG GAL 0.418367 0.673469
242 10M 0.417722 0.733333
243 GTM BGC BGC 0.417722 0.868421
244 A2G GAL BGC FUC 0.417582 0.717391
245 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.416667 0.733333
246 SIA GAL NAG GAL GLC 0.415929 0.622642
247 BGC GAL NAG SIA GAL 0.415929 0.622642
248 SIA GAL NAG GAL BGC 0.415929 0.622642
249 CM5 0.414634 0.891892
250 DOM 0.411765 0.942857
251 GAL A2G 0.410959 0.733333
252 8VZ 0.410959 0.673469
253 GAL NGA 0.410959 0.733333
254 A2G GAL 0.410959 0.733333
255 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.410526 0.680851
256 MA4 0.409639 0.891892
257 FMO 0.408451 0.868421
258 NOJ GLC 0.408451 0.727273
259 TM6 0.407407 0.916667
260 BGC SGC BGC SGC BGC SGC BGC SGC 0.407407 0.916667
261 BMA NGT MAN MAN 0.406593 0.66
262 ACG 0.40625 0.695652
263 LSE 0.405063 0.6875
264 DAF BGC 0.404762 0.785714
265 DAF GLC 0.404762 0.785714
266 7SA 0.402062 0.702128
267 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.4 0.6875
268 5QP 0.4 0.885714
269 MAN MAN MAN BMA MAN MAN MAN 0.4 0.942857
270 FUC GAL GLA 0.4 0.970588
271 NAG MAN GAL MAN MAN NAG GAL 0.4 0.6875
272 FUC GLA GLA 0.4 0.970588
273 GAL GAL FUC 0.4 0.970588
274 GLA GAL FUC 0.4 0.970588
275 GLA GLA FUC 0.4 0.970588
276 NOY BGC 0.4 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ECE; Ligand: BGC BGC BGC BGC; Similar sites found: 22
This union binding pocket(no: 1) in the query (biounit: 1ece.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Q6B HR2 0.02352 0.41202 1.67598
2 1V08 NTZ 0.002355 0.40317 1.95531
3 3GNP SOG 0.0004029 0.42 2.51397
4 5AYI BGC 0.0006458 0.48559 3.35196
5 3OGV PTQ 0.006917 0.41111 3.35196
6 2E40 LGC 0.0001111 0.52983 3.63128
7 4PTX BGC 0.0013 0.40104 3.63128
8 5TVM PUT 0.02788 0.404 4
9 4S1D 41M 0.01285 0.41885 4.09091
10 2OYL IDC 0.0047 0.41134 4.18994
11 2E9L BGC 0.01451 0.40332 4.18994
12 2E9L OLA 0.01544 0.40212 4.18994
13 1W9D SEH 0.00303 0.40653 5.02793
14 5GNX BGC 0.0002847 0.5074 5.86592
15 5D9O BGC BGC BGC BGC 0.01281 0.40472 9.63173
16 2CET PGI 0.001678 0.42863 10.0559
17 4YHG CT3 0.001927 0.44075 11.1732
18 5I79 CTT 0.0008741 0.45193 18.75
19 4W8B GLC BGC BGC XYS BGC XYS XYS GAL 0.0009377 0.45528 18.9944
20 4M82 NGB 0.001909 0.41594 23.4637
21 5H4R CTT 0.0008142 0.46858 30.303
22 5A95 BGC BGC BGC 0.00444 0.45212 34.9162
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