Receptor
PDB id Resolution Class Description Source Keywords
1FRO 2.2 Å EC: 4.4.1.5 HUMAN GLYOXALASE I WITH BENZYL-GLUTATHIONE INHIBITOR HOMO SAPIENS LACTOYLGLUTATHIONE LYASE GLYOXALASE I
Ref.: CRYSTAL STRUCTURE OF HUMAN GLYOXALASE I--EVIDENCE FOR GENE DUPLICATION AND 3D DOMAIN SWAPPING. EMBO J. V. 16 3386 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSB A:200;
B:200;
C:200;
D:200;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
397.446 C17 H23 N3 O6 S c1ccc...
ZN A:201;
B:201;
C:201;
D:201;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QIN 2 Å EC: 4.4.1.5 HUMAN GLYOXALASE I COMPLEXED WITH S-(N-HYDROXY-N-P- IODOPHENYLCARBAMOYL) GLUTATHIONE HOMO SAPIENS LYASE LACTOYLGLUTATHIONE LYASE GLYOXALASE I
Ref.: REACTION MECHANISM OF GLYOXALASE I EXPLORED BY AN X CRYSTALLOGRAPHIC ANALYSIS OF THE HUMAN ENZYME IN CO WITH A TRANSITION STATE ANALOGUE. BIOCHEMISTRY V. 38 13480 1999
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3VW9 ic50 = 0.011 uM HPJ C22 H21 N3 O3 COCCCn1ccc....
2 1FRO - GSB C17 H23 N3 O6 S c1ccc(cc1)....
3 1QIP - GNB C18 H24 N4 O10 S c1cc(ccc1C....
4 1QIN Ki = 10 nM GIP C17 H23 I N4 O8 S c1cc(ccc1N....
5 4PV5 - CBW C30 H46 O4 CC1([C@@H]....
6 1BH5 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
7 4KYH - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
8 2ZA0 ic50 = 0.23 uM MGI C16 H16 O6 Cc1cc(c(c(....
9 4X2A Ki = 0.183 uM 3WL C15 H10 O5 c1ccc(cc1)....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3VW9 ic50 = 0.011 uM HPJ C22 H21 N3 O3 COCCCn1ccc....
2 1FRO - GSB C17 H23 N3 O6 S c1ccc(cc1)....
3 1QIP - GNB C18 H24 N4 O10 S c1cc(ccc1C....
4 1QIN Ki = 10 nM GIP C17 H23 I N4 O8 S c1cc(ccc1N....
5 4PV5 - CBW C30 H46 O4 CC1([C@@H]....
6 1BH5 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
7 4KYH - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
8 2ZA0 ic50 = 0.23 uM MGI C16 H16 O6 Cc1cc(c(c(....
9 4X2A Ki = 0.183 uM 3WL C15 H10 O5 c1ccc(cc1)....
10 4KYK Ki = 18 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3VW9 ic50 = 0.011 uM HPJ C22 H21 N3 O3 COCCCn1ccc....
2 1FRO - GSB C17 H23 N3 O6 S c1ccc(cc1)....
3 1QIP - GNB C18 H24 N4 O10 S c1cc(ccc1C....
4 1QIN Ki = 10 nM GIP C17 H23 I N4 O8 S c1cc(ccc1N....
5 4PV5 - CBW C30 H46 O4 CC1([C@@H]....
6 1BH5 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
7 4KYH - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
8 2ZA0 ic50 = 0.23 uM MGI C16 H16 O6 Cc1cc(c(c(....
9 4X2A Ki = 0.183 uM 3WL C15 H10 O5 c1ccc(cc1)....
10 4KYK Ki = 18 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSB; Similar ligands found: 39
No: Ligand ECFP6 Tc MDL keys Tc
1 GSB 1 1
2 GTB 0.746667 0.714286
3 GBI 0.714286 0.888889
4 VWW 0.675325 0.904762
5 GSO 0.671053 0.97561
6 AHE 0.637681 0.880952
7 GVX 0.611765 0.866667
8 GS8 0.608696 0.75
9 GDS 0.608696 0.782609
10 0HG 0.607595 0.869565
11 HGD 0.605634 0.782609
12 GSM 0.6 0.860465
13 48T 0.6 0.909091
14 0HH 0.555556 0.770833
15 ABY 0.548781 0.833333
16 TGG 0.545455 0.837209
17 GTS 0.541667 0.6
18 1R4 0.54023 0.701754
19 GSF 0.534247 0.654545
20 GPS 0.534091 0.78
21 GPR 0.534091 0.78
22 GSH 0.528571 0.878049
23 GTD 0.511364 0.622951
24 GDN 0.505618 0.629032
25 GIP 0.505618 0.65
26 GBP 0.5 0.65
27 LZ6 0.5 0.784314
28 GNB 0.494624 0.65
29 L9X 0.477778 0.616667
30 ESG 0.477778 0.616667
31 CNZ 0.457447 0.888889
32 BOB 0.456522 0.705882
33 BWS 0.452055 0.809524
34 GTX 0.430233 0.755102
35 HCG 0.428571 0.857143
36 TS4 0.417582 0.755102
37 HGS 0.415584 0.818182
38 GBX 0.410714 0.75
39 GAZ 0.4 0.735849
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QIN; Ligand: GIP; 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: 1qin.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1QIN; Ligand: GIP; 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: 1qin.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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