Receptor
PDB id Resolution Class Description Source Keywords
1I82 1.9 Å EC: 3.2.1.8 FAMILY 9 CARBOHYDRATE-BINDING MODULE FROM THERMOTOGA MARITIMA XYLANASE 10A WITH CELLOBIOSE THERMOTOGA MARITIMA CELLOBIOSE COMPLEX HYDROLASE
Ref.: CRYSTAL STRUCTURES OF THE FAMILY 9 CARBOHYDRATE-BINDING MODULE FROM THERMOTOGA MARITIMA XYLANASE 10A IN NATIVE AND LIGAND-BOUND FORMS. BIOCHEMISTRY V. 40 6248 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC BGC A:189;
Valid;
none;
submit data
326.298 n/a O(C1C...
CA A:191;
A:192;
A:193;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1I82 1.9 Å EC: 3.2.1.8 FAMILY 9 CARBOHYDRATE-BINDING MODULE FROM THERMOTOGA MARITIMA XYLANASE 10A WITH CELLOBIOSE THERMOTOGA MARITIMA CELLOBIOSE COMPLEX HYDROLASE
Ref.: CRYSTAL STRUCTURES OF THE FAMILY 9 CARBOHYDRATE-BINDING MODULE FROM THERMOTOGA MARITIMA XYLANASE 10A IN NATIVE AND LIGAND-BOUND FORMS. BIOCHEMISTRY V. 40 6248 2001
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 1I82 - BGC BGC n/a n/a
2 1I8A - BGC C6 H12 O6 C([C@@H]1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 1I82 - BGC BGC n/a n/a
2 1I8A - BGC C6 H12 O6 C([C@@H]1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1I82 - BGC BGC n/a n/a
2 1I8A - BGC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGC BGC; Similar ligands found: 204
No: Ligand ECFP6 Tc MDL keys Tc
1 BMA BMA 1 1
2 BGC BGC 1 1
3 AGL GLC 0.607143 0.772727
4 GAL NAG GAL BGC 0.605634 0.723404
5 GAL BGC BGC XYS 0.590909 0.916667
6 NAG BMA 0.57377 0.708333
7 G2F BGC BGC BGC BGC BGC 0.57377 0.846154
8 BGC BGC XYS BGC XYS GAL 0.573333 0.944444
9 BGC GAL 0.566038 0.914286
10 CBI 0.566038 0.914286
11 LAT 0.566038 0.914286
12 MAB 0.566038 0.914286
13 LBT 0.566038 0.914286
14 GLA GLA 0.566038 0.914286
15 BGC BMA 0.566038 0.914286
16 GLC GAL 0.566038 0.914286
17 BMA GAL 0.566038 0.914286
18 B2G 0.566038 0.914286
19 GAL BGC 0.566038 0.914286
20 GLA GAL 0.566038 0.914286
21 N9S 0.566038 0.914286
22 CBK 0.566038 0.914286
23 MAL 0.566038 0.914286
24 LAT GLA 0.54717 0.914286
25 TRE 0.543478 0.914286
26 BGC BGC BGC XYS GAL 0.541667 0.916667
27 BQZ 0.54 0.882353
28 NGR 0.537037 0.914286
29 M3M 0.537037 0.914286
30 LB2 0.537037 0.914286
31 MAN GLC 0.537037 0.914286
32 KHO 0.527273 0.864865
33 BGC GLC GLC GLC GLC 0.526316 0.914286
34 GLC GLC BGC 0.526316 0.914286
35 CEY 0.526316 0.914286
36 GLA GAL GLC 0.526316 0.914286
37 GAL GAL GAL 0.526316 0.914286
38 B4G 0.526316 0.914286
39 BGC BGC GLC 0.526316 0.914286
40 GLC BGC BGC 0.526316 0.914286
41 BGC BGC BGC 0.526316 0.914286
42 CTT 0.526316 0.914286
43 MTT 0.526316 0.914286
44 BMA BMA BMA 0.526316 0.914286
45 BMA BMA BMA BMA BMA BMA 0.526316 0.914286
46 BGC GLC GLC GLC 0.526316 0.914286
47 BGC BGC BGC BGC BGC BGC 0.526316 0.914286
48 MAN BMA BMA BMA BMA BMA 0.526316 0.914286
49 CT3 0.526316 0.914286
50 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.526316 0.914286
51 MAN BMA BMA 0.526316 0.914286
52 CTR 0.526316 0.914286
53 CE8 0.526316 0.914286
54 GLA GAL BGC 0.526316 0.914286
55 U63 0.526316 0.820513
56 GLC GAL GAL 0.526316 0.914286
57 CEX 0.526316 0.914286
58 GLC GLC GLC GLC GLC 0.526316 0.914286
59 GLC BGC BGC BGC BGC 0.526316 0.914286
60 MAN MAN BMA BMA BMA BMA 0.526316 0.914286
61 BGC BGC BGC BGC BGC 0.526316 0.914286
62 BMA MAN BMA 0.526316 0.914286
63 BGC GLC GLC 0.526316 0.914286
64 BGC GLC GLC GLC GLC GLC GLC 0.526316 0.914286
65 MT7 0.526316 0.914286
66 GLC BGC BGC BGC BGC BGC 0.526316 0.914286
67 MLR 0.526316 0.914286
68 CE5 0.526316 0.914286
69 BGC BGC BGC GLC 0.526316 0.914286
70 GLC BGC GLC 0.526316 0.914286
71 GLC BGC BGC BGC 0.526316 0.914286
72 BGC BGC BGC BGC 0.526316 0.914286
73 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.526316 0.914286
74 CE6 0.526316 0.914286
75 DXI 0.526316 0.914286
76 MAN BMA BMA BMA BMA 0.526316 0.914286
77 BMA BMA BMA BMA BMA 0.526316 0.914286
78 NOJ GLC 0.525424 0.755556
79 2M4 0.518519 0.914286
80 DR5 0.517857 0.864865
81 RZM 0.517857 0.711111
82 MMA MAN 0.517857 0.864865
83 5QP 0.517241 0.970588
84 BGC BGC BGC GLC BGC BGC 0.517241 0.914286
85 GLC BGC BGC BGC BGC BGC BGC 0.517241 0.914286
86 DOM 0.508772 0.916667
87 MAL EDO 0.508475 0.916667
88 IFM BMA 0.508475 0.733333
89 BMA IFM 0.508475 0.733333
90 IFM BGC 0.508475 0.733333
91 GLA GAL GAL 0.508197 0.914286
92 QPU 0.507246 0.790698
93 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.5 0.916667
94 GLC DMJ 0.5 0.755556
95 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.5 0.916667
96 BGC BGC BGC XYS BGC BGC 0.5 0.916667
97 BGC BGC BGC XYS BGC XYS GAL 0.493671 0.916667
98 GAL BGC BGC BGC XYS BGC XYS 0.493671 0.916667
99 GLA EGA 0.491525 0.864865
100 MDM 0.491228 0.864865
101 GAL MBG 0.491228 0.864865
102 M13 0.491228 0.864865
103 GLA MBG 0.490909 0.864865
104 GLC GLC XYP 0.484848 0.914286
105 9MR 0.483333 0.767442
106 BGC OXZ 0.483333 0.6875
107 GAL NAG GAL 0.479452 0.723404
108 BGC BGC BGC BGC BGC BGC BGC BGC 0.476923 0.914286
109 GAL NDG 0.47619 0.680851
110 NLC 0.47619 0.680851
111 NDG GAL 0.47619 0.680851
112 FMO 0.47541 0.8
113 NOY BGC 0.47541 0.653061
114 MAN MNM 0.47541 0.653061
115 GAL FUC 0.474576 0.861111
116 NAG NDG BMA 0.472973 0.653846
117 NAG NAG BMA 0.472973 0.653846
118 FUC NAG GAL 0.472222 0.68
119 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.46988 0.916667
120 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.46988 0.916667
121 GLC BGC BGC XYS BGC XYS XYS GAL 0.46988 0.916667
122 GAL BGC BGC BGC XYS XYS 0.46988 0.916667
123 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.46988 0.916667
124 CGC 0.467742 0.861111
125 ABL 0.467742 0.6875
126 MVP 0.467742 0.717391
127 G2I 0.462687 0.75
128 OXZ BGC BGC 0.462687 0.673469
129 G3I 0.462687 0.75
130 MAN G63 0.460317 0.708333
131 BMA BMA MAN 0.459016 0.914286
132 MAN MAN BMA 0.459016 0.914286
133 MAN 7D1 0.457627 0.916667
134 AHR XYS XYS 0.455882 0.891892
135 FUC BGC GAL 0.454545 0.888889
136 BMA MAN MAN MAN 0.453125 0.914286
137 GLA GAL BGC 5VQ 0.453125 0.820513
138 8VZ 0.453125 0.627451
139 GLC BDF 0.453125 0.944444
140 GLC GLC XYS 0.449275 0.888889
141 BGC BGC XYS BGC XYS BGC XYS 0.447368 0.916667
142 BGC BGC BGC XYS BGC XYS XYS 0.447368 0.916667
143 GLC BGC BGC XYS BGC XYS XYS 0.447368 0.916667
144 MAN BMA MAN 0.446154 0.914286
145 BGC BGC XYS BGC 0.445946 0.916667
146 BMA BMA GLA BMA BMA 0.442857 0.914286
147 LSE 0.442857 0.64
148 FRU GAL 0.442623 0.820513
149 BMA FRU 0.442623 0.820513
150 GLA GLA FUC 0.439394 0.888889
151 GAL GAL FUC 0.439394 0.888889
152 GLA GAL FUC 0.439394 0.888889
153 FUC GAL GLA 0.439394 0.888889
154 FUC GLA GLA 0.439394 0.888889
155 NAG NAG BMA MAN 0.439024 0.653846
156 AHR XYP XYP XYP 0.438356 0.891892
157 GDQ GLC 0.4375 0.6875
158 GLA MMA ABE 0.43662 0.846154
159 GLA MAN ABE 0.43662 0.891892
160 MAN BMA NAG 0.43662 0.680851
161 XYS GAL FUC 0.43662 0.916667
162 GLA GAL NAG 0.43662 0.680851
163 GLA GAL GLC NBU 0.432836 0.780488
164 GAL GAL SO4 0.432836 0.615385
165 GAL NGA 0.430769 0.680851
166 GAL A2G 0.430769 0.680851
167 A2G GAL 0.430769 0.680851
168 GAL MGC 0.430769 0.653061
169 GLC IFM 0.428571 0.711111
170 MAN IFM 0.428571 0.711111
171 MAN MAN MAN GLC 0.426471 0.914286
172 BGC BGC BGC FRU 0.426471 0.846154
173 LMT 0.42029 0.767442
174 UMQ 0.42029 0.767442
175 LMU 0.42029 0.767442
176 DMU 0.42029 0.767442
177 MAN DGO 0.419355 0.888889
178 T6P 0.416667 0.711111
179 10M 0.416667 0.717391
180 SOR GLC GLC 0.414286 0.942857
181 CM5 0.413333 0.868421
182 BGC GLA GAL FUC 0.413333 0.888889
183 ISX 0.412698 0.744186
184 AMG 0.411765 0.833333
185 MBG 0.411765 0.833333
186 MMA 0.411765 0.833333
187 GYP 0.411765 0.833333
188 NAG GAL GAL NAG GAL 0.410256 0.64
189 FUC NAG GLA GAL 0.409639 0.6875
190 MAN BMA MAN MAN MAN 0.408451 0.914286
191 M5S 0.408451 0.914286
192 GLC GLC GLC BGC 0.408451 0.914286
193 GAL NOK 0.408451 0.62963
194 EBG 0.40678 0.864865
195 GAL NAG MAN 0.405405 0.680851
196 AHR XYS XYP XYP XYP 0.405405 0.891892
197 XYT 0.402985 0.711111
198 SOR GLC GLC GLC 0.402778 0.942857
199 GLO GLC GLC GLC 0.402778 0.942857
200 6UZ 0.402778 0.825
201 GAL BGC NAG GAL 0.402597 0.680851
202 P3M 0.4 0.711111
203 3CU GLC 0.4 0.634615
204 GLC 7LQ 0.4 0.861111
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1I82; Ligand: BGC BGC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1i82.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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