Receptor
PDB id Resolution Class Description Source Keywords
1OIF 2.12 Å EC: 3.2.1.21 FAMILY 1 B-GLUCOSIDASE FROM THERMOTOGA MARITIMA THERMOTOGA MARITIMA HYDROLASE GLUCOSIDE HYDROLYSIS FAMILY GH1 ENZYME ISOFAGOMINE
Ref.: IMINOSUGAR GLYCOSIDASE INHIBITORS: STRUCTURAL AND THERMODYNAMIC DISSECTION OF THE BINDING OF ISOFAGOMINE AND 1-DEOXYNOJIRIMYCIN TO BETA-GLUCOSIDASES J.AM.CHEM.SOC. V. 125 14313 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IFM A:1447;
B:1446;
Valid;
Valid;
none;
none;
Kd = 0.019 uM
147.172 C6 H13 N O3 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CET 1.97 Å EC: 3.2.1.21 BETA-GLUCOSIDASE FROM THERMOTOGA MARITIMA IN COMPLEX WITH PHENETHYL-SUBSTITUTED GLUCOIMIDAZOLE THERMOTOGA MARITIMA GLYCOSIDE HYDROLASE INHIBITOR TRANSITION STATE MIMIC FAMILY 1 PHENETHYL-SUBSTITUTED GLUCOIMIDAZOLE HYDROLASE
Ref.: STRUCTURAL, KINETIC, AND THERMODYNAMIC ANALYSIS OF GLUCOIMIDAZOLE-DERIVED GLYCOSIDASE INHIBITORS. BIOCHEMISTRY V. 45 11879 2006
Members (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 5N6T - 8P2 C7 H11 N2 O4 C([C@@H]1[....
2 2WBG Ki = 35.2 uM LGS C15 H28 N2 O5 CCCCCCCC/N....
3 2J7H Ki = 53 nM AZF C5 H12 N2 O3 C1[C@H]([C....
4 2J7D Ki = 160 nM GI1 C10 H17 N2 O6 CO[C@@H](c....
5 1W3J Kd = 484 nM OXZ C5 H11 N O4 C1[C@H]([C....
6 2J7C Ki = 10.7 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
7 2J79 Ki = 640 nM GTL C6 H12 N2 O5 C([C@@H]1[....
8 2WC3 Ki = 0.83 uM AM3 C15 H28 N2 O5 CCCCCCCC/N....
9 2J75 - NOY C6 H13 N O4 C1[C@@H]([....
10 2VRJ Ki = 0.28 uM NCW C15 H28 N2 O4 S CCCCCCCCNC....
11 2J7F Ki = 361 nM GI3 C9 H13 N2 O6 c1c([nH]c2....
12 2J77 Ki = 4 uM NOJ C6 H13 N O4 C1[C@@H]([....
13 5OSS Ki = 58 uM AEZ C8 H12 N2 O4 c1[nH]c2c(....
14 1UZ1 Ki = 130 nM IFL C6 H11 N O4 C1[C@@H]([....
15 2CBU Kd = 2.1 uM CTS C8 H15 N O4 C1C[N@]2C[....
16 2J7G Ki = 136 nM GI4 C10 H15 N2 O6 c1c([nH]c2....
17 5N6S - 8P5 C13 H23 N4 O5 C(CCN=[N+]....
18 2WC4 Ki = 9.1 uM AMF C15 H28 N2 O4 S CCCCCCCCN=....
19 2CBV Kd = 3.3 uM CGB C7 H13 N O4 C1C[C@]2([....
20 1OIF Kd = 0.019 uM IFM C6 H13 N O3 C1[C@@H]([....
21 2CES Ki = 138 nM GIM C8 H13 N2 O4 c1c[n+]2c(....
22 2J7E Ki = 114 nM GI2 C11 H17 N2 O6 COC(=O)Cc1....
23 2J78 Kd = 384 nM GOX C6 H12 N2 O5 C([C@@H]1[....
24 1OIM Kd = 4.762 uM NOJ C6 H13 N O4 C1[C@@H]([....
25 2CET Ki = 7.5 nM PGI C16 H21 N2 O4 c1ccc(cc1)....
26 2J7B Ki = 174 nM NTZ C6 H10 N4 O4 C([C@@H]1[....
70% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 5N6T - 8P2 C7 H11 N2 O4 C([C@@H]1[....
2 2WBG Ki = 35.2 uM LGS C15 H28 N2 O5 CCCCCCCC/N....
3 2J7H Ki = 53 nM AZF C5 H12 N2 O3 C1[C@H]([C....
4 2J7D Ki = 160 nM GI1 C10 H17 N2 O6 CO[C@@H](c....
5 1W3J Kd = 484 nM OXZ C5 H11 N O4 C1[C@H]([C....
6 2J7C Ki = 10.7 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
7 2J79 Ki = 640 nM GTL C6 H12 N2 O5 C([C@@H]1[....
8 2WC3 Ki = 0.83 uM AM3 C15 H28 N2 O5 CCCCCCCC/N....
9 2J75 - NOY C6 H13 N O4 C1[C@@H]([....
10 2VRJ Ki = 0.28 uM NCW C15 H28 N2 O4 S CCCCCCCCNC....
11 2J7F Ki = 361 nM GI3 C9 H13 N2 O6 c1c([nH]c2....
12 2J77 Ki = 4 uM NOJ C6 H13 N O4 C1[C@@H]([....
13 5OSS Ki = 58 uM AEZ C8 H12 N2 O4 c1[nH]c2c(....
14 1UZ1 Ki = 130 nM IFL C6 H11 N O4 C1[C@@H]([....
15 2CBU Kd = 2.1 uM CTS C8 H15 N O4 C1C[N@]2C[....
16 2J7G Ki = 136 nM GI4 C10 H15 N2 O6 c1c([nH]c2....
17 5N6S - 8P5 C13 H23 N4 O5 C(CCN=[N+]....
18 2WC4 Ki = 9.1 uM AMF C15 H28 N2 O4 S CCCCCCCCN=....
19 2CBV Kd = 3.3 uM CGB C7 H13 N O4 C1C[C@]2([....
20 1OIF Kd = 0.019 uM IFM C6 H13 N O3 C1[C@@H]([....
21 2CES Ki = 138 nM GIM C8 H13 N2 O4 c1c[n+]2c(....
22 2J7E Ki = 114 nM GI2 C11 H17 N2 O6 COC(=O)Cc1....
23 2J78 Kd = 384 nM GOX C6 H12 N2 O5 C([C@@H]1[....
24 1OIM Kd = 4.762 uM NOJ C6 H13 N O4 C1[C@@H]([....
25 2CET Ki = 7.5 nM PGI C16 H21 N2 O4 c1ccc(cc1)....
26 2J7B Ki = 174 nM NTZ C6 H10 N4 O4 C([C@@H]1[....
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 - 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 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 - 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 4QLL Ka = 2400 M^-1 BGC BGC BGC BGC n/a n/a
78 4QLJ - BGC BGC BGC BGC n/a n/a
79 3F5J Ki = 0.052 mM BGC BGC BGC BGC n/a n/a
80 4QLK Ka = 1800 M^-1 BGC BGC BGC BGC n/a n/a
81 3F5L Ki = 0.191 mM BGC BGC n/a n/a
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 SGC BGC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IFM; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 GIF 1 1
2 IFM 1 1
3 3RK 0.464286 0.815789
4 7K2 0.403846 0.837209
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CET; Ligand: PGI; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 2cet.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 2CER PGI 48.7179
2 2CER PGI 48.7179
Pocket No.: 2; Query (leader) PDB : 2CET; Ligand: PGI; 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: 2cet.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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