Receptor
PDB id Resolution Class Description Source Keywords
2O9R 2.3 Å EC: 3.2.1.21 BETA-GLUCOSIDASE B COMPLEXED WITH THIOCELLOBIOSE PAENIBACILLUS POLYMYXA BETA-GLUCOSIDASE GLYCOSYL HYDROLASE FAMILY 1 THIOCELLOBIOSINHIBITOR HYDROLASE
Ref.: CRYSTAL STRUCTURES OF PAENIBACILLUS POLYMYXA BETA-GLUCOSIDASE B COMPLEXES REVEAL THE MOLECULAR B SUBSTRATE SPECIFICITY AND GIVE NEW INSIGHTS INTO TH CATALYTIC MACHINERY OF FAMILY I GLYCOSIDASES J.MOL.BIOL. V. 371 1204 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SGC BGC B:1;
 Valid;
 none;
 Ki = 21 mM
358.364 n/a S(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2O9R 2.3 Å EC: 3.2.1.21 BETA-GLUCOSIDASE B COMPLEXED WITH THIOCELLOBIOSE PAENIBACILLUS POLYMYXA BETA-GLUCOSIDASE GLYCOSYL HYDROLASE FAMILY 1 THIOCELLOBIOSINHIBITOR HYDROLASE
Ref.: CRYSTAL STRUCTURES OF PAENIBACILLUS POLYMYXA BETA-GLUCOSIDASE B COMPLEXES REVEAL THE MOLECULAR B SUBSTRATE SPECIFICITY AND GIVE NEW INSIGHTS INTO TH CATALYTIC MACHINERY OF FAMILY I GLYCOSIDASES J.MOL.BIOL. V. 371 1204 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 2O9T - BGC C6 H12 O6 C([C@@H]1[....
2 2O9R Ki = 21 mM SGC 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 22 families.
1 2O9T - BGC C6 H12 O6 C([C@@H]1[....
2 2O9R Ki = 21 mM SGC BGC n/a n/a
50% Homology Family (89)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1W9D ic50 = 0.58 mM SEH C10 H13 N O4 S2 CCS/C(=NOS....
2 1W9B ic50 = 0.99 mM CGT C15 H21 N O8 S2 c1ccc(cc1)....
3 1E6Q Ki = 0.7 mM NTZ C6 H10 N4 O4 C([C@@H]1[....
4 1E70 - G2F C6 H11 F O5 C([C@@H]1[....
5 1E71 - ASC C6 H8 O6 C([C@@H]([....
6 2WXD ic50 = 3.3 uM E18 C12 H18 N2 O4 S2 CN(C)CCS/C....
7 1E72 Ki = 0.6 mM GOX C6 H12 N2 O5 C([C@@H]1[....
8 1E6X - LGC C6 H10 O6 C([C@@H]1[....
9 1E73 - ASC C6 H8 O6 C([C@@H]([....
10 1E6S Ki = 0.6 mM GOX C6 H12 N2 O5 C([C@@H]1[....
11 1BGG - GCO C6 H12 O7 C([C@H]([C....
12 6R4K Ki = 51 uM JSK C17 H25 N7 O4 [H]/N=N/NC....
13 1E4I - NFG C12 H13 F N2 O9 c1cc(c(cc1....
14 4EK7 - BGC C6 H12 O6 C([C@@H]1[....
15 3U57 - DH8 C27 H34 N2 O8 C/C=C/1[C@....
16 3U5Y - SCG C17 H24 O10 COC(=O)C1=....
17 5OKK - BGP C6 H13 O9 P C([C@@H]1[....
18 5OKE - BG6 C6 H13 O9 P C([C@@H]1[....
19 5OKR - BG6 C6 H13 O9 P C([C@@H]1[....
20 5OKG - BG6 C6 H13 O9 P C([C@@H]1[....
21 5OKQ - BGP C6 H13 O9 P C([C@@H]1[....
22 5OKS - BG6 C6 H13 O9 P C([C@@H]1[....
23 2ZOX - OLA C18 H34 O2 CCCCCCCCC=....
24 2E9M - OLA C18 H34 O2 CCCCCCCCC=....
25 2E9L - OLA C18 H34 O2 CCCCCCCCC=....
26 3AI0 - PNW C12 H15 N O8 c1cc(ccc1[....
27 4IPN - SGC RTG n/a n/a
28 5N6T - 8P2 C7 H11 N2 O4 C([C@@H]1[....
29 2WBG Ki = 35.2 uM LGS C15 H28 N2 O5 CCCCCCCC/N....
30 2J7H Kd = 65 nM AZF C5 H12 N2 O3 C1[C@H]([C....
31 2J7D Kd = 74 nM GI1 C10 H17 N2 O6 CO[C@@H](c....
32 1W3J Kd = 484 nM OXZ C5 H11 N O4 C1[C@H]([C....
33 2J7C Ki = 10.7 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
34 2J79 Kd = 1.1 uM GTL C6 H12 N2 O5 C([C@@H]1[....
35 2WC3 Ki = 0.83 uM AM3 C15 H28 N2 O5 CCCCCCCC/N....
36 2J75 - NOY C6 H13 N O4 C1[C@@H]([....
37 2VRJ Kd = 0.5 uM NCW C15 H28 N2 O4 S CCCCCCCCNC....
38 2J7F Kd = 445 nM GI3 C9 H13 N2 O6 c1c([nH]c2....
39 2J77 Kd = 12.9 uM NOJ C6 H13 N O4 C1[C@@H]([....
40 5OSS Kd = 28.3 uM AEZ C8 H12 N2 O4 c1[nH]c2c(....
41 1UZ1 Ki = 130 nM IFL C6 H11 N O4 C1[C@@H]([....
42 2CBU Kd = 2.1 uM CTS C8 H15 N O4 C1C[N@]2C[....
43 2J7G Kd = 100 nM GI4 C10 H15 N2 O6 c1c([nH]c2....
44 5N6S - 8P5 C13 H23 N4 O5 C(CCN=[N+]....
45 2WC4 Kd = 5.1 uM AMF C15 H28 N2 O4 S CCCCCCCCN=....
46 2CBV Kd = 3.3 uM CGB C7 H13 N O4 C1C[C@]2([....
47 1OIF Ka = 51450000 M^-1 IFM C6 H13 N O3 C1[C@@H]([....
48 2CES Kd = 56 nM GIM C8 H13 N2 O4 c1c[n+]2c(....
49 2J7E Kd = 48 nM GI2 C11 H17 N2 O6 COC(=O)Cc1....
50 2J78 Kd = 384 nM GOX C6 H12 N2 O5 C([C@@H]1[....
51 1OIM Ka = 210000 M^-1 NOJ C6 H13 N O4 C1[C@@H]([....
52 2CET Kd = 9.6 nM PGI C16 H21 N2 O4 c1ccc(cc1)....
53 2J7B Kd = 240 nM NTZ C6 H10 N4 O4 C([C@@H]1[....
54 4JIE - BMA C6 H12 O6 C([C@@H]1[....
55 3AIV - HBO C9 H9 N O5 COc1ccc2c(....
56 3AIQ - HBO C9 H9 N O5 COc1ccc2c(....
57 3AIR - DNF C6 H4 N2 O5 c1cc(c(cc1....
58 3AIS - HBK BGC n/a n/a
59 3AIW - DNF C6 H4 N2 O5 c1cc(c(cc1....
60 4PTX - BGC C6 H12 O6 C([C@@H]1[....
61 4PTV - SGC BGC n/a n/a
62 3GNP - SOG C14 H28 O5 S CCCCCCCCS[....
63 6RJM - GLC C6 H12 O6 C([C@@H]1[....
64 6RK2 - 6GR C13 H16 O8 c1ccc(c(c1....
65 6RJO - SA0 C13 H18 O7 c1ccc(c(c1....
66 5AYI - BGC C6 H12 O6 C([C@@H]1[....
67 1E56 - BGC HBO n/a n/a
68 1E55 Ki = 76 uM DHR C8 H7 N O2 c1cc(ccc1[....
69 1V08 Ki ~ 1 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
70 1E4N - HBO C9 H9 N O5 COc1ccc2c(....
71 1H49 - HBO BGC n/a n/a
72 5GNX - BGC C6 H12 O6 C([C@@H]1[....
73 5GNY - BGC C6 H12 O6 C([C@@H]1[....
74 5GNZ - BGC C6 H12 O6 C([C@@H]1[....
75 2E40 - LGC C6 H10 O6 C([C@@H]1[....
76 3F5K Ki = 0.024 mM BGC BGC BGC BGC BGC n/a n/a
77 7BZM - GIM C8 H13 N2 O4 c1c[n+]2c(....
78 4QLL Ka = 2400 M^-1 BGC BGC BGC BGC n/a n/a
79 4QLJ - BGC BGC BGC BGC n/a n/a
80 3F5J Ki = 0.052 mM BGC BGC BGC BGC n/a n/a
81 4QLK Ka = 1800 M^-1 BGC BGC BGC BGC n/a n/a
82 3F5L Ki = 0.191 mM BGC BGC n/a n/a
83 3PTQ - NFG C12 H13 F N2 O9 c1cc(c(cc1....
84 4PBG - BGP C6 H13 O9 P C([C@@H]1[....
85 3CMJ - SRT C4 H6 O6 [C@H]([C@H....
86 5YIF - 8VR C9 H14 O8 C[C@]1(OC[....
87 1V03 - BGC CCN IPH n/a n/a
88 2O9T - BGC C6 H12 O6 C([C@@H]1[....
89 2O9R Ki = 21 mM SGC BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SGC BGC; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 SGC BGC 1 1
2 SGC SGC BGC 0.911111 1
3 SGC BGC SGC BGC SGC BGC SGC BGC 0.672131 0.972222
4 MA1 GLC 0.615385 0.971429
5 SSG SGC SSG GLC 0.571429 0.971429
6 YIO GAL 0.568182 0.971429
7 GTM SGC SGC BGC 0.542373 0.921053
8 MA3 SGC SSG SSG BGC 0.542373 0.921053
9 U2A BGC 0.508772 0.921053
10 SGC BGC SGC BGC SGC BGC SGC BGC SGC 0.478873 0.972222
11 Z4R MAN 0.474576 0.921053
12 MGL SGC SGC GLC 0.464789 0.921053
13 QWJ 0.45 0.894737
14 ALL 0.444444 0.8
15 BGC GAL 0.444444 0.8
16 GLC 0.444444 0.8
17 WOO 0.444444 0.8
18 GXL 0.444444 0.8
19 GAL 0.444444 0.8
20 BGC 0.444444 0.8
21 MAN 0.444444 0.8
22 GIV 0.444444 0.8
23 BMA 0.444444 0.8
24 GLA 0.444444 0.8
25 GAL GAL 0.444444 0.8
26 GLC GLC 0.444444 0.8
27 IPT 0.411765 0.789474
28 GTM BGC BGC 0.408451 0.921053
Similar Ligands (3D)
Ligand no: 1; Ligand: SGC BGC; Similar ligands found: 41
No: Ligand Similarity coefficient
1 BGC BGC 0.9811
2 ABL 0.9693
3 GCS GCS 0.9649
4 SHG BGC 0.9646
5 BMA BGC 0.9598
6 GLC BGC 0.9514
7 BGC Z9D 0.9437
8 NOY BGC 0.9387
9 GLC GAL 0.9325
10 PA1 GCS 0.9323
11 IDC 0.9299
12 BMA GAL 0.9257
13 9MR 0.9245
14 BMA BMA 0.9231
15 MGL GAL 0.9219
16 IFM BGC 0.9124
17 BGC OXZ 0.9118
18 IFM BMA 0.9060
19 ISX 0.9034
20 LAM 0.9007
21 BEM BEM 0.8935
22 MAN BMA 0.8928
23 FRU GAL 0.8913
24 MVL BMA 0.8902
25 XYP XYP 0.8826
26 BMA MVL 0.8814
27 GAL NGT 0.8793
28 C5Q 0.8771
29 ZT2 0.8707
30 GLO BGC 0.8691
31 MYG 0.8687
32 SNI 0.8662
33 BGC GLA 0.8638
34 NAG GCD 0.8617
35 C3G 0.8611
36 BGC GLC 0.8602
37 NAB 0.8582
38 R75 0.8578
39 B1T 0.8574
40 GS1 GS1 0.8566
41 GWD 0.8536
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2O9R; Ligand: SGC 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: 2o9r.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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