Structure of PDB 5lca Chain A Binding Site BS02

Receptor Information
>5lca Chain A (length=222) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWG
AKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPS
TRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYV
PSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIP
GHGLPGGLDLLKHTTNVVKAHT
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain5lca Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5lca NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		D118 C198 H240
Binding residue
(residue number reindexed from 1)		D80 C160 H202
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H114 H116 D118 H179 C198 Y201 N210 H240
Catalytic site (residue number reindexed from 1) H76 H78 D80 H141 C160 Y163 N172 H202
Enzyme Commision number 3.5.2.6: beta-lactamase.
External links