Structure of PDB 7duz Chain A Binding Site BS03

Receptor Information
>7duz 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 IDHM0
InChIInChI=1S/C8H10N2O2/c11-8(12)7-9-4-5-10(7)6-2-1-3-6/h4-6H,1-3H2,(H,11,12)
InChIKeyNZCLFPVXVQMPNV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cn(c(n1)C(=O)O)C2CCC2
CACTVS 3.385OC(=O)c1nccn1C2CCC2
FormulaC8 H10 N2 O2
Name1-cyclobutylimidazole-2-carboxylic acid
ChEMBLCHEMBL5181819
DrugBank
ZINC
PDB chain7duz Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7duz Structure-guided optimization of 1H-imidazole-2-carboxylic acid derivatives affording potent VIM-Type metallo-beta-lactamase inhibitors.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Y67 W87 D118 H179 C198 N210 H240
Binding residue
(residue number reindexed from 1)		Y36 W56 D87 H148 C167 N179 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:7duz, PDBe:7duz, PDBj:7duz
PDBsum7duz
PubMed34763944
UniProtQ9K2N0

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