Receptor
PDB id Resolution Class Description Source Keywords
2BVD 1.6 Å EC: 3.2.1.4 HOW FAMILY 26 GLYCOSIDE HYDROLASES ORCHESTRATE CATALYSIS ON DIFFERENT POLYSACCHARIDES. STRUCTURE AND ACTIVITY OF A C LOSTRIDIUM THERMOCELLUM LICHENASE, CTLIC26A CLOSTRIDIUM THERMOCELLUM HYDROLASE LICHENASE BETA-1 4 BETA-1 3 GLUCANASE GLYCOSIDE HYDROLASE FAMILY 26
Ref.: HOW FAMILY 26 GLYCOSIDE HYDROLASES ORCHESTRATE CATALYSIS ON DIFFERENT POLYSACCHARIDES: STRUCTURE AND ACTIVITY OF A CLOSTRIDIUM THERMOCELLUM LICHENASE, CTLIC26A. J.BIOL.CHEM. V. 280 32761 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ISX A:1284;
 Valid;
 none;
 Ki = 1 uM
309.313 C12 H23 N O8 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BVD 1.6 Å EC: 3.2.1.4 HOW FAMILY 26 GLYCOSIDE HYDROLASES ORCHESTRATE CATALYSIS ON DIFFERENT POLYSACCHARIDES. STRUCTURE AND ACTIVITY OF A C LOSTRIDIUM THERMOCELLUM LICHENASE, CTLIC26A CLOSTRIDIUM THERMOCELLUM HYDROLASE LICHENASE BETA-1 4 BETA-1 3 GLUCANASE GLYCOSIDE HYDROLASE FAMILY 26
Ref.: HOW FAMILY 26 GLYCOSIDE HYDROLASES ORCHESTRATE CATALYSIS ON DIFFERENT POLYSACCHARIDES: STRUCTURE AND ACTIVITY OF A CLOSTRIDIUM THERMOCELLUM LICHENASE, CTLIC26A. J.BIOL.CHEM. V. 280 32761 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 2VI0 - VAM C13 H24 O10 S CO[C@H]1[C....
2 2BVD Ki = 1 uM ISX C12 H23 N O8 C1[C@@H]([....
3 2CIP - BGC BGC ZZ1 n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 37 families.
1 2VI0 - VAM C13 H24 O10 S CO[C@H]1[C....
2 2BVD Ki = 1 uM ISX C12 H23 N O8 C1[C@@H]([....
3 2CIP - BGC BGC ZZ1 n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 2VI0 - VAM C13 H24 O10 S CO[C@H]1[C....
2 2BVD Ki = 1 uM ISX C12 H23 N O8 C1[C@@H]([....
3 2CIP - BGC BGC ZZ1 n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ISX; Similar ligands found: 111
No: Ligand ECFP6 Tc MDL keys Tc
1 ISX 1 1
2 9MR 0.559322 0.97619
3 G3I 0.530303 0.953488
4 G2I 0.530303 0.953488
5 MAN IFM 0.52459 0.952381
6 GLC IFM 0.52459 0.952381
7 TRE 0.510204 0.761905
8 MAN MNM 0.483871 0.808511
9 MAN 7D1 0.483333 0.767442
10 GLC 7LQ 0.46875 0.72093
11 NOY BGC 0.467742 0.808511
12 LAT GLA 0.465517 0.761905
13 GLC GLC XYP 0.442857 0.761905
14 MMA MAN 0.442623 0.727273
15 DR5 0.442623 0.727273
16 BMA IFM 0.4375 0.930233
17 IFM BGC 0.4375 0.930233
18 BGC OXZ 0.4375 0.833333
19 IFM BMA 0.4375 0.930233
20 GLC BGC 0.433333 0.761905
21 GAL GLC 0.433333 0.761905
22 CBK 0.433333 0.761905
23 MAB 0.433333 0.761905
24 GLA GAL 0.433333 0.761905
25 GAL BGC 0.433333 0.761905
26 CBI 0.433333 0.761905
27 GLA GLA 0.433333 0.761905
28 BMA GAL 0.433333 0.761905
29 BMA BMA 0.433333 0.761905
30 MAL MAL 0.433333 0.744186
31 B2G 0.433333 0.761905
32 BGC GAL 0.433333 0.761905
33 BGC GLC 0.433333 0.761905
34 LB2 0.433333 0.761905
35 LBT 0.433333 0.761905
36 LAT 0.433333 0.761905
37 M3M 0.433333 0.761905
38 N9S 0.433333 0.761905
39 MAN GLC 0.433333 0.761905
40 MAL 0.433333 0.761905
41 GLC GAL 0.433333 0.761905
42 BGC BMA 0.433333 0.761905
43 GLC GLC XYS 0.430556 0.744186
44 MLR 0.428571 0.761905
45 MAN MAN BMA BMA BMA BMA 0.428571 0.761905
46 BGC GLC GLC GLC GLC 0.428571 0.761905
47 GLC GAL GAL 0.428571 0.761905
48 CE5 0.428571 0.761905
49 BGC GLC GLC 0.428571 0.761905
50 BGC BGC BGC BGC BGC BGC 0.428571 0.761905
51 MAN BMA BMA BMA BMA 0.428571 0.761905
52 GLC GLC GLC GLC GLC 0.428571 0.761905
53 GLC BGC BGC BGC BGC BGC 0.428571 0.761905
54 DXI 0.428571 0.761905
55 GLA GAL GLC 0.428571 0.761905
56 CTR 0.428571 0.761905
57 BMA BMA BMA 0.428571 0.761905
58 CTT 0.428571 0.761905
59 BGC GLC GLC GLC 0.428571 0.761905
60 CE6 0.428571 0.761905
61 BGC BGC BGC GLC 0.428571 0.761905
62 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.428571 0.761905
63 GLC BGC BGC BGC BGC 0.428571 0.761905
64 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.428571 0.761905
65 MTT 0.428571 0.761905
66 BMA BMA BMA BMA BMA BMA 0.428571 0.761905
67 GLC GLC BGC 0.428571 0.761905
68 BMA BMA BMA BMA BMA 0.428571 0.761905
69 CEX 0.428571 0.761905
70 BMA MAN BMA 0.428571 0.761905
71 BGC GLC GLC GLC GLC GLC GLC 0.428571 0.761905
72 B4G 0.428571 0.761905
73 GAL GAL GAL 0.428571 0.761905
74 GLC GLC GLC GLC GLC GLC GLC 0.428571 0.761905
75 MT7 0.428571 0.761905
76 GLC GLC GLC GLC GLC GLC GLC GLC 0.428571 0.761905
77 GLC GLC BGC GLC GLC GLC GLC 0.428571 0.761905
78 GLC BGC BGC 0.428571 0.761905
79 GLC BGC GLC 0.428571 0.761905
80 MAN BMA BMA 0.428571 0.761905
81 CE8 0.428571 0.761905
82 CEY 0.428571 0.761905
83 LG9 GLC 0.428571 0.716981
84 CT3 0.428571 0.761905
85 BGC BGC GLC 0.424242 0.761905
86 OXZ BGC BGC 0.422535 0.816327
87 5QP 0.421875 0.72093
88 GLA EGA 0.421875 0.727273
89 3CU GLC 0.42029 0.698113
90 RZM 0.419355 0.826087
91 BGC BGC 0.416667 0.761905
92 MAN MAN 0.416667 0.761905
93 2M4 0.416667 0.761905
94 GLA MBG 0.416667 0.727273
95 MAL EDO 0.415385 0.727273
96 G2F BGC BGC BGC BGC BGC 0.414286 0.680851
97 DOM 0.412698 0.767442
98 BMA MAN 0.412698 0.744186
99 NOJ GLC 0.409091 0.826087
100 GLC DMJ 0.409091 0.826087
101 GAL FUC 0.40625 0.72093
102 BMA BMA BMA BMA BMA BMA MAN 0.402985 0.744186
103 MVP 0.402985 0.622642
104 MAN BMA BMA BMA BMA BMA 0.402985 0.744186
105 BGC BGC BGC 0.4 0.761905
106 MAN DGO 0.4 0.744186
107 BGC BGC BGC ASO BGC BGC ASO 0.4 0.761905
108 GLC BGC BGC BGC BGC BGC BGC 0.4 0.761905
109 BGC BGC BGC BGC BGC 0.4 0.761905
110 GLC BGC BGC BGC 0.4 0.761905
111 BGC BGC BGC GLC BGC BGC 0.4 0.761905
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BVD; Ligand: ISX; Similar sites found: 9
This union binding pocket(no: 1) in the query (biounit: 2bvd.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OBF F83 0.01212 0.4052 2.82686
2 5A6M XYP XYP 0.01576 0.40505 4.24028
3 2E40 LGC 0.03056 0.40293 5.30035
4 5MGD GLC GAL GAL 0.0009258 0.43781 5.65371
5 5H4R CTT 0.01749 0.40668 6.31313
6 5GNX BGC 0.02835 0.40578 7.42049
7 3OGV PTQ 0.001989 0.43933 9.54064
8 4CD5 BMA MVL 0.0004508 0.43452 16.2544
9 1NC4 DOF 0.02147 0.40858 19.9095
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