Receptor
PDB id Resolution Class Description Source Keywords
4KYK 2 Å EC: 4.4.1.5 CRYSTAL STRUCTURE OF MOUSE GLYOXALASE I COMPLEXED WITH INDOM MUS MUSCULUS LACTOYLGLUTACHIONE LYASE LYASE-LYASE INHIBITOR COMPLEX
Ref.: ZOPOLRESTAT AS A HUMAN GLYOXALASE I INHIBITOR AND I STRUCTURAL BASIS CHEMMEDCHEM 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:202;
A:201;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
IMN B:300;
 Valid;
 none;
 Ki = 18 uM
357.788 C19 H16 Cl N O4 Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KYK 2 Å EC: 4.4.1.5 CRYSTAL STRUCTURE OF MOUSE GLYOXALASE I COMPLEXED WITH INDOM MUS MUSCULUS LACTOYLGLUTACHIONE LYASE LYASE-LYASE INHIBITOR COMPLEX
Ref.: ZOPOLRESTAT AS A HUMAN GLYOXALASE I INHIBITOR AND I STRUCTURAL BASIS CHEMMEDCHEM 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4KYK Ki = 18 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
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 Ki = 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 Ki = 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 (2D)
Ligand no: 1; Ligand: IMN; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 IMN 1 1
2 FFW 0.590361 0.630137
3 511 0.5 0.92
4 241 0.444444 0.851852
5 240 0.401961 0.851852
Similar Ligands (3D)
Ligand no: 1; Ligand: IMN; Similar ligands found: 11
No: Ligand Similarity coefficient
1 SFI 0.9368
2 SUZ 0.9273
3 HZ8 0.8774
4 2SY 0.8728
5 IQA 0.8726
6 SB4 0.8713
7 ZES 0.8690
8 8AJ 0.8681
9 K2C 0.8680
10 0CK 0.8591
11 IHX 0.8540
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KYK; Ligand: IMN; 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: 4kyk.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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