Structure of PDB 7dz1 Chain A Binding Site BS03

Receptor Information
>7dz1 Chain A (length=231) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELL
LIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGV
ATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHST
DNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYP
EAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR
Ligand information
Ligand IDHQ3
InChIInChI=1S/C12H12N2O2/c1-9-7-13-11(12(15)16)14(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)
InChIKeyXEZPQNRXMLVHHC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cnc(n1Cc2ccccc2)C(=O)O
CACTVS 3.385Cc1cnc(n1Cc2ccccc2)C(O)=O
FormulaC12 H12 N2 O2
Name5-methyl-1-(phenylmethyl)imidazole-2-carboxylic acid
ChEMBLCHEMBL5201405
DrugBank
ZINC
PDB chain7dz1 Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7dz1 Structure-guided optimization of 1H-imidazole-2-carboxylic acid derivatives affording potent VIM-Type metallo-beta-lactamase inhibitors.
Resolution2.708 Å
Binding residue
(original residue number in PDB)		Y67 W87 D118 H179 C198 R205 H240
Binding residue
(residue number reindexed from 1)		Y36 W56 D87 H148 C167 R174 H209
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0017001 antibiotic catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:7dz1, PDBe:7dz1, PDBj:7dz1
PDBsum7dz1
PubMed34763944
UniProtQ9K2N0

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