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(...
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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 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: IMN; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 IMN 1 1
2 511 0.5 0.92
3 241 0.444444 0.851852
4 240 0.401961 0.851852
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KYK; Ligand: IMN; Similar sites found: 13
This union binding pocket(no: 1) in the query (biounit: 4kyk.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2E56 MYR 0.01736 0.41498 None
2 5HA0 LTD 0.01598 0.41155 1.28205
3 4GJY OGA 0.01599 0.40119 2.17391
4 3FW4 CAQ 0.004814 0.43598 3.37079
5 4MNS 2AX 0.00821 0.44799 3.77358
6 1SQI 869 0.01154 0.40497 4.34783
7 1DR1 HBI 0.02701 0.41267 6.52174
8 1DR1 NAP 0.02701 0.41267 6.52174
9 4QA8 PJZ 0.01632 0.40817 7.6087
10 2R5V HHH 0.009841 0.40391 7.6087
11 2OBF F83 0.02457 0.41938 9.23913
12 2OBF SAH 0.02457 0.41938 9.23913
13 2I0D MUT 0.04471 0.41793 19.1919
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