Receptor
PDB id Resolution Class Description Source Keywords
1L1Y 2.4 Å EC: 3.2.1.4 THE CRYSTAL STRUCTURE AND CATALYTIC MECHANISM OF CELLOBIOHYDROLASE CELS, THE MAJOR ENZYMATIC COMPONENT OF T HE CLOSTRIDIUM THERMOCELLUM CELLULOSOME CLOSTRIDIUM THERMOCELLUM ALPHA/ALPHA BARREL HYDROLASE
Ref.: THE CRYSTAL STRUCTURE AND CATALYTIC MECHANISM OF CELLOBIOHYDROLASE CELS, THE MAJOR ENZYMATIC COMPONENT OF THE CLOSTRIDIUM THERMOCELLUM CELLULOSOME. J.MOL.BIOL. V. 320 587 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC BGC A:679;
B:679;
C:679;
D:679;
E:679;
F:679;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
342.297 n/a O(C1O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1L1Y 2.4 Å EC: 3.2.1.4 THE CRYSTAL STRUCTURE AND CATALYTIC MECHANISM OF CELLOBIOHYDROLASE CELS, THE MAJOR ENZYMATIC COMPONENT OF T HE CLOSTRIDIUM THERMOCELLUM CELLULOSOME CLOSTRIDIUM THERMOCELLUM ALPHA/ALPHA BARREL HYDROLASE
Ref.: THE CRYSTAL STRUCTURE AND CATALYTIC MECHANISM OF CELLOBIOHYDROLASE CELS, THE MAJOR ENZYMATIC COMPONENT OF THE CLOSTRIDIUM THERMOCELLUM CELLULOSOME. J.MOL.BIOL. V. 320 587 2002
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 1L2A - BGC BGC BGC BGC BGC BGC n/a n/a
2 1L1Y - BGC BGC n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 37 families.
1 1L2A - BGC BGC BGC BGC BGC BGC n/a n/a
2 1L1Y - BGC BGC n/a n/a
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: BGC BGC; Similar ligands found: 243
No: Ligand ECFP6 Tc MDL keys Tc
1 MAN MAN 1 1
2 BGC BGC 1 1
3 2M4 1 1
4 BMA BMA MAN 0.886364 0.970588
5 MAN MAN BMA 0.808511 1
6 MAN MAN MAN GLC 0.690909 1
7 FUC GAL 0.66 0.941176
8 GAL NAG MAN 0.612903 0.733333
9 MAN NAG GAL 0.612903 0.733333
10 BGC GLC 0.612245 1
11 GLC BGC 0.612245 1
12 B2G 0.612245 1
13 GLA GAL 0.612245 1
14 LAT 0.612245 1
15 GLC GAL 0.612245 1
16 CBK 0.612245 1
17 BGC GAL 0.612245 1
18 MAL MAL 0.612245 0.970588
19 GLA GLA 0.612245 1
20 GAL GLC 0.612245 1
21 BMA GAL 0.612245 1
22 MAB 0.612245 1
23 GAL BGC 0.612245 1
24 CBI 0.612245 1
25 BMA BMA 0.612245 1
26 BGC BMA 0.612245 1
27 LB2 0.612245 1
28 MAN GLC 0.612245 1
29 LBT 0.612245 1
30 N9S 0.612245 1
31 M3M 0.612245 1
32 MAL 0.612245 1
33 TRE 0.595238 1
34 GLA MBG 0.591837 0.942857
35 BGC BGC BGC ASO BGC BGC ASO 0.584906 1
36 GLC BGC BGC BGC BGC BGC BGC 0.584906 1
37 BGC BGC BGC 0.584906 1
38 BGC BGC BGC GLC BGC BGC 0.584906 1
39 BGC BGC BGC BGC BGC 0.584906 1
40 GLC BGC BGC BGC 0.584906 1
41 M6P MAN MAN 0.580645 0.785714
42 BMA MAN MAN 0.571429 1
43 GLA GAL GLC 0.566038 1
44 BGC GLC GLC GLC 0.566038 1
45 GAL GAL GAL 0.566038 1
46 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.566038 1
47 BGC BGC BGC BGC BGC BGC 0.566038 1
48 BMA MAN BMA 0.566038 1
49 GLC BGC BGC BGC BGC 0.566038 1
50 CE6 0.566038 1
51 BGC GLC GLC GLC GLC GLC GLC 0.566038 1
52 MTT 0.566038 1
53 GLC BGC BGC 0.566038 1
54 CEY 0.566038 1
55 MT7 0.566038 1
56 CE5 0.566038 1
57 BMA BMA BMA BMA BMA BMA 0.566038 1
58 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.566038 1
59 BGC BGC BGC GLC 0.566038 1
60 GLC GLC GLC GLC GLC GLC GLC GLC 0.566038 1
61 MLR 0.566038 1
62 BMA BMA BMA 0.566038 1
63 CEX 0.566038 1
64 BGC GLC GLC 0.566038 1
65 CTR 0.566038 1
66 BGC GLC GLC GLC GLC 0.566038 1
67 GLC BGC GLC 0.566038 1
68 CT3 0.566038 1
69 GLC GLC BGC GLC GLC GLC GLC 0.566038 1
70 MAN MAN BMA BMA BMA BMA 0.566038 1
71 CTT 0.566038 1
72 DXI 0.566038 1
73 MAN BMA BMA BMA BMA 0.566038 1
74 GLC GAL GAL 0.566038 1
75 BMA BMA BMA BMA BMA 0.566038 1
76 B4G 0.566038 1
77 MAN BMA BMA 0.566038 1
78 GLC BGC BGC BGC BGC BGC 0.566038 1
79 CE8 0.566038 1
80 GLC GLC GLC GLC GLC GLC GLC 0.566038 1
81 GLC GLC GLC GLC GLC 0.566038 1
82 GLC GLC BGC 0.566038 1
83 LAT GLA 0.56 1
84 MAN BMA BMA BMA BMA BMA 0.553571 0.970588
85 BMA BMA BMA BMA BMA BMA MAN 0.553571 0.970588
86 BGC BGC GLC 0.553571 1
87 MAN NAG 0.551724 0.733333
88 GLA GAL GAL 0.54386 1
89 GLA GAL BGC 0.54386 1
90 GAL GAL FUC 0.542373 0.970588
91 GLA GAL FUC 0.542373 0.970588
92 GLA GLA FUC 0.542373 0.970588
93 FUC GLA GLA 0.542373 0.970588
94 FUC GAL GLA 0.542373 0.970588
95 U63 0.537037 0.891892
96 GAL FUC 0.537037 0.941176
97 RZM 0.528302 0.688889
98 M13 0.528302 0.942857
99 MDM 0.528302 0.942857
100 GAL MBG 0.528302 0.942857
101 DR5 0.528302 0.942857
102 MMA MAN 0.528302 0.942857
103 GLA EGA 0.527273 0.942857
104 DOM 0.518519 0.942857
105 BMA MAN 0.518519 0.914286
106 FMO 0.508772 0.868421
107 A2G GAL 0.508475 0.733333
108 GAL A2G 0.508475 0.733333
109 GAL NGA 0.508475 0.733333
110 BGC BGC BGC BGC BGC BGC BGC BGC 0.508197 1
111 BGC BGC BGC BGC 0.508197 1
112 MAL EDO 0.491228 0.942857
113 GLA MAN ABE 0.484848 0.916667
114 NDG GAL 0.483333 0.733333
115 GAL NDG 0.483333 0.733333
116 NLC 0.483333 0.733333
117 NOJ GLC 0.482759 0.727273
118 AMG 0.478261 0.857143
119 MMA 0.478261 0.857143
120 GYP 0.478261 0.857143
121 MBG 0.478261 0.857143
122 GAL NGA A2G 0.476923 0.673469
123 ABL 0.474576 0.702128
124 MVP 0.474576 0.733333
125 CGC 0.474576 0.941176
126 5QP 0.473684 0.885714
127 FRU GAL 0.473684 0.842105
128 NOY BGC 0.473684 0.75
129 BMA FRU 0.473684 0.842105
130 T6P 0.472727 0.767442
131 GLC GLC GLC GLC GLC GLC 0.46875 1
132 GAL GAL SO4 0.467742 0.702128
133 BMA IFM 0.465517 0.744186
134 MAN MNM 0.465517 0.75
135 IFM BMA 0.465517 0.744186
136 9MR 0.465517 0.744186
137 BGC OXZ 0.465517 0.666667
138 IFM BGC 0.465517 0.744186
139 FUC BGC GAL 0.460317 0.970588
140 G2F BGC BGC BGC BGC BGC 0.460317 0.868421
141 GLA GAL BGC 5VQ 0.459016 0.891892
142 GLC DMJ 0.457627 0.727273
143 MAN DGO 0.448276 0.914286
144 BMA BMA GLA BMA BMA 0.447761 1
145 2GS 0.446809 0.857143
146 GLC GLC XYP 0.446154 1
147 P3M 0.446154 0.767442
148 GAL BGC BGC XYS 0.442857 0.942857
149 GLA GAL NAG 0.441176 0.733333
150 NAG GAL GAL 0.441176 0.733333
151 MAN BMA NAG 0.441176 0.733333
152 MAN MAN MAN MAN 0.439394 1
153 SOR GLC GLC 0.439394 0.970588
154 MAN MAN BMA MAN 0.439394 1
155 MAN 7D1 0.438596 0.888889
156 NAG BMA 0.4375 0.653061
157 GLC GLC GLC GLC 0.4375 1
158 GLA GAL GLC NBU 0.4375 0.846154
159 MAN MAN MAN BMA MAN 0.43662 1
160 8VZ 0.435484 0.673469
161 GAL MGC 0.435484 0.702128
162 GLC GLC GLC BGC 0.432836 1
163 MAN BMA MAN MAN MAN 0.432836 1
164 M5S 0.432836 1
165 MAN 0.431818 0.848485
166 GAL 0.431818 0.848485
167 BMA 0.431818 0.848485
168 ALL 0.431818 0.848485
169 WOO 0.431818 0.848485
170 GXL 0.431818 0.848485
171 GLC 0.431818 0.848485
172 GLA 0.431818 0.848485
173 BGC 0.431818 0.848485
174 GIV 0.431818 0.848485
175 BGC BGC G2F SHG 0.430556 0.846154
176 MLB 0.428571 1
177 BGC GLA 0.428571 1
178 KHO 0.428571 0.888889
179 GLA BGC 0.428571 1
180 MAN BMA 0.428571 1
181 GAL GAL 0.428571 1
182 LAK 0.428571 1
183 GLA GLC 0.428571 1
184 GLA BMA 0.428571 1
185 BMA GLA 0.428571 1
186 SOR GLC GLC GLC 0.426471 0.970588
187 LAG 0.426471 0.6
188 GAL BGC NAG GAL 0.424658 0.733333
189 OXZ BGC BGC 0.424242 0.6875
190 LAT FUC 0.424242 0.970588
191 BGC GAL FUC 0.424242 0.970588
192 FUC GAL GLC 0.424242 0.970588
193 UMQ 0.424242 0.785714
194 GLC GAL FUC 0.424242 0.970588
195 G3I 0.424242 0.767442
196 DMU 0.424242 0.785714
197 LMU 0.424242 0.785714
198 FUC LAT 0.424242 0.970588
199 LMT 0.424242 0.785714
200 G2I 0.424242 0.767442
201 BTU 0.423729 0.842105
202 TUR 0.423729 0.842105
203 LAT NAG GAL 0.418919 0.733333
204 BGC GAL NAG GAL 0.418919 0.733333
205 GAL NAG GAL BGC 0.418919 0.733333
206 BGC GLA GAL FUC 0.416667 0.970588
207 ISX 0.416667 0.761905
208 MAN MMA MAN 0.415385 0.942857
209 NPJ 0.414286 0.622642
210 GLC GLC GLC 0.413793 1
211 MAN MAN MAN 0.413793 1
212 GLC GLC GLC GLC GLC BGC 0.413793 1
213 GLC GLC GLC GLC BGC 0.413793 1
214 NAG GAL GAL NAG GAL 0.413333 0.6875
215 GLC GLC XYS 0.411765 0.970588
216 G1P 0.411765 0.697674
217 ALX 0.411765 0.697674
218 GL1 0.411765 0.697674
219 BNX 0.411765 0.697674
220 M1P 0.411765 0.697674
221 XGP 0.411765 0.697674
222 56N 0.410714 0.833333
223 MAN IFM 0.409836 0.761905
224 GLC IFM 0.409836 0.761905
225 FUC NDG GAL 0.408451 0.717391
226 OPM MAN MAN 0.408451 0.804878
227 GAL NDG FUC 0.408451 0.717391
228 FUC NAG GAL 0.408451 0.717391
229 GAL NAG FUC 0.408451 0.717391
230 GLC GAL NAG GAL 0.407895 0.733333
231 LSE 0.405797 0.6875
232 6UZ 0.405797 0.846154
233 GLC 7LQ 0.403226 0.885714
234 GAL NGT 0.402985 0.66
235 BMA MVL 0.402985 0.6
236 MVL BMA 0.402985 0.6
237 IDC 0.402985 0.6
238 NGT GAL 0.402985 0.66
239 RCB 0.402778 0.622642
240 GLO GLC GLC 0.402778 0.942857
241 GTM BGC BGC 0.4 0.868421
242 GLC GLC BGC XYS BGC XYS 0.4 0.942857
243 10M 0.4 0.733333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1L1Y; Ligand: BGC BGC; Similar sites found: 6
This union binding pocket(no: 1) in the query (biounit: 1l1y.bio6) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3G4G D71 0.0245 0.40066 2.61283
2 2VOT NHV 0.01401 0.40788 2.80236
3 3MDV CL6 0.0254 0.41835 5.48246
4 4B7P 9UN 0.03143 0.42346 8.26087
5 2C91 TLA 0.01535 0.40788 8.28402
6 1JDC GLC GLC GLC GLC 0.02493 0.404 11.1888
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