Receptor
PDB id Resolution Class Description Source Keywords
1E4I 2 Å EC: 3.2.1.21 2-DEOXY-2-FLUORO-BETA-D-GLUCOSYL/ENZYME INTERMEDIATE COMPLEX BETA-GLUCOSIDASE FROM BACILLUS POLYMYXA BACILLUS POLYMYXA HYDROLASE FAMILY 1 GLYCOSYL HYDROLASE COVALENT ENZYME-GLYCINTERMEDIATE ALPHA/BETA BARREL
Ref.: STRUCTURAL BASIS OF INCREASED RESISTANCE TO THERMAL DENATURATION INDUCED BY SINGLE AMINO ACID SUBSTITUT THE SEQUENCE OF BETA-GLUCOSIDASE A FROM BACILLUS PO PROTEINS: STRUCT.,FUNCT., V. 33 567 1998 GENET.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G2F A:2000;
Invalid;
none;
submit data
182.147 C6 H11 F O5 C([C@...
NFG A:3000;
Valid;
none;
submit data
348.238 C12 H13 F N2 O9 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6R4K 2.13 Å EC: 3.2.1.21 STRUCTURE OF BETA-GLUCOSIDASE A FROM PAENIBACILLUS POLYMYXA WITH A MONOVALENT INHIBITOR PAENIBACILLUS POLYMYXA HYDROLASE BETA-GLUCOSIDASE GLYCOSIDASE CARBOHYDRATE CARBMETABOLISM POLISACCHARIDE DEGRADATION COMPLEX INHIBITOR
Ref.: STRUCTURAL BASIS OF THE INHIBITION OF GH1 BETA-GLUC BY MULTIVALENT PYRROLIDINE IMINOSUGARS. BIOORG.CHEM. V. 89 03026 2019
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 1UYQ - NFG C12 H13 F N2 O9 c1cc(c(cc1....
2 1BGG - GCO C6 H12 O7 C([C@H]([C....
3 6R4K Ki = 51 uM JSK C17 H25 N7 O4 [H]/N=N/NC....
4 1E4I - NFG C12 H13 F N2 O9 c1cc(c(cc1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1UYQ - NFG C12 H13 F N2 O9 c1cc(c(cc1....
2 1BGG - GCO C6 H12 O7 C([C@H]([C....
3 6R4K Ki = 51 uM JSK C17 H25 N7 O4 [H]/N=N/NC....
4 1E4I - NFG C12 H13 F N2 O9 c1cc(c(cc1....
50% Homology Family (88)
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 - 1FT C12 H23 O13 P S C([C@@H]1[....
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 Ki = 53 nM AZF C5 H12 N2 O3 C1[C@H]([C....
31 2J7D Ki = 160 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 Ki = 640 nM 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 Ki = 0.28 uM NCW C15 H28 N2 O4 S CCCCCCCCNC....
38 2J7F Ki = 361 nM GI3 C9 H13 N2 O6 c1c([nH]c2....
39 2J77 Ki = 4 uM NOJ C6 H13 N O4 C1[C@@H]([....
40 5OSS Ki = 58 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 Ki = 136 nM GI4 C10 H15 N2 O6 c1c([nH]c2....
44 5N6S - 8P5 C13 H23 N4 O5 C(CCN=[N+]....
45 2WC4 Ki = 9.1 uM AMF C15 H28 N2 O4 S CCCCCCCCN=....
46 2CBV Kd = 3.3 uM CGB C7 H13 N O4 C1C[C@]2([....
47 1OIF Kd = 0.019 uM IFM C6 H13 N O3 C1[C@@H]([....
48 2CES Ki = 138 nM GIM C8 H13 N2 O4 c1c[n+]2c(....
49 2J7E Ki = 114 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 Kd = 4.762 uM NOJ C6 H13 N O4 C1[C@@H]([....
52 2CET Ki = 7.5 nM PGI C16 H21 N2 O4 c1ccc(cc1)....
53 2J7B Ki = 174 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 - TCB C12 H22 O10 S C([C@@H]1[....
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 - GLC 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 CE5 C30 H52 O26 C([C@@H]1[....
77 4QLL Ka = 2400 M^-1 CTT C24 H42 O21 C([C@@H]1[....
78 4QLJ - CTT C24 H42 O21 C([C@@H]1[....
79 3F5J Ki = 0.052 mM CTT C24 H42 O21 C([C@@H]1[....
80 4QLK Ka = 1800 M^-1 CTT C24 H42 O21 C([C@@H]1[....
81 3F5L Ki = 0.191 mM LB2 C12 H22 O11 C([C@@H]1[....
82 3PTQ - NFG C12 H13 F N2 O9 c1cc(c(cc1....
83 4PBG - BGP C6 H13 O9 P C([C@@H]1[....
84 3CMJ - SRT C4 H6 O6 [C@H]([C@H....
85 5YIF - 8VR C9 H14 O8 C[C@]1(OC[....
86 1V03 - BGC CCN IPH n/a n/a
87 2O9T - BGC C6 H12 O6 C([C@@H]1[....
88 2O9R Ki = 21 mM TCB C12 H22 O10 S C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NFG; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 M2F 1 1
2 NFG 1 1
3 DCB 0.702703 0.983871
4 NIN MBF BMA BMA 0.658228 0.983871
5 XYS NFG BGC BGC XYS BGC 0.536082 0.953125
6 XYS BGC XYS NFG BGC BGC XYS 0.515152 0.953125
7 FEQ 0.480519 0.875
8 KHP 0.463768 0.777778
9 145 0.44 0.868852
10 PNA 0.424658 0.836066
11 GAL NPO 0.424658 0.836066
12 147 0.424658 0.836066
13 NBZ GLA 0.424658 0.836066
14 PNW 0.424658 0.836066
15 PNG 0.424658 0.836066
16 MBE 0.424658 0.836066
17 PNJ 0.407895 0.828125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6R4K; Ligand: JSK; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 6r4k.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2CER PGI 48.4375
2 2CER PGI 48.4375
Pocket No.: 2; Query (leader) PDB : 6R4K; Ligand: JSK; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6r4k.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6R4K; Ligand: JSK; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6r4k.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6R4K; Ligand: JSK; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6r4k.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 6R4K; Ligand: JSK; Similar sites found with APoc: 2
This union binding pocket(no: 5) in the query (biounit: 6r4k.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2CER PGI 48.4375
2 2CER PGI 48.4375
Pocket No.: 6; Query (leader) PDB : 6R4K; Ligand: JSK; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 6r4k.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 6R4K; Ligand: JSK; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 6r4k.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 6R4K; Ligand: JSK; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 6r4k.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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