Structure of PDB 6ibv Chain A Binding Site BS04

Receptor Information
>6ibv Chain A (length=227) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETGDQRFGDLVFRQLAPNVWQHTSYLDGAVASNGLIVRDGGRVLVVDTAW
TDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANA
LSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDN
ITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKA
SMIVMSHSAPDSRAAITHTARMADKLR
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain6ibv Chain A Residue 304 [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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PDB6ibv X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		E152 D223
Binding residue
(residue number reindexed from 1)		E109 D180
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H120 H122 D124 H189 C208 K211 N220 H250
Catalytic site (residue number reindexed from 1) H77 H79 D81 H146 C165 K168 N177 H207
Enzyme Commision number 3.5.2.6: beta-lactamase.
External links
PDB RCSB:6ibv, PDBe:6ibv, PDBj:6ibv
PDBsum6ibv
PubMed30996812
UniProtC7C422|BLAN1_KLEPN Metallo-beta-lactamase type 2 (Gene Name=blaNDM-1)

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