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: 37
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 GDS 0.608696 0.782609
9 GS8 0.608696 0.75
10 0HG 0.607595 0.869565
11 HGD 0.605634 0.782609
12 48T 0.6 0.909091
13 GSM 0.6 0.860465
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 GIP 0.505618 0.65
25 GDN 0.505618 0.629032
26 LZ6 0.5 0.784314
27 GBP 0.5 0.65
28 GNB 0.494624 0.65
29 ESG 0.477778 0.616667
30 L9X 0.477778 0.616667
31 BOB 0.456522 0.705882
32 GTX 0.430233 0.755102
33 HCG 0.428571 0.857143
34 TS4 0.417582 0.755102
35 HGS 0.415584 0.818182
36 GBX 0.410714 0.75
37 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: 31
This union binding pocket(no: 1) in the query (biounit: 1qin.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GJ5 VD3 0.001004 0.42523 None
2 2E56 MYR 0.0005763 0.42461 None
3 3MTX PGT 0.00314 0.40522 None
4 3BU1 HSM 0.01749 0.41716 1.35135
5 3QCQ 3Q0 0.018 0.40506 1.63934
6 4OPC FDA 0.02069 0.4079 2.18579
7 4OPC PGT 0.02696 0.40566 2.18579
8 5AIG VPR 0.01008 0.4282 2.4
9 5ML3 DL3 0.001776 0.4158 2.68456
10 5DEY 59T 0.007078 0.40498 3.27869
11 2FB3 GTP 0.001936 0.40233 3.27869
12 4MNS 2AX 0.001147 0.4337 3.77358
13 2YNE YNE 0.009511 0.41684 3.82514
14 2YNE NHW 0.009511 0.41684 3.82514
15 1T27 PCW 0.002628 0.41472 3.82514
16 1LFO OLA 0.003794 0.42913 3.90625
17 5C3R AKG 0.008483 0.41661 4.37158
18 5C3R HMU 0.008483 0.41661 4.37158
19 3WDX BGC BGC GLC 0.01064 0.40563 4.37158
20 4JNJ BTN 0.01286 0.4151 5.21739
21 3QUG GIX 0.009073 0.43495 6.34921
22 3L5R 47X 0.006554 0.4237 6.55738
23 2A1L PCW 0.006636 0.40003 6.55738
24 3WBG 2AN 0.01411 0.40965 8.49673
25 3G08 FEE 0.008827 0.40271 9.09091
26 4J8T DOG 0.01039 0.42345 9.48905
27 3VHH VHH 0.007135 0.40793 9.7561
28 2ZHL NAG GAL GAL NAG 0.008661 0.42738 12.1622
29 4XG0 CIT 0.03882 0.40093 13.1148
30 3VQ2 LP4 LP5 MYR DAO 0.002778 0.41378 15.3005
31 4B1V LAB 0.03374 0.40139 28.125
Pocket No.: 2; Query (leader) PDB : 1QIN; Ligand: GIP; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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