Structure of PDB 6cac Chain A Binding Site BS03

Receptor Information
>6cac Chain A (length=234) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVAPSNGLIVRDGGR
VLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAA
GIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYP
GPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARA
FGAAFPKASMIVMSHSAPDSRAAITHTARMADKL
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 chain6cac Chain A Residue 1006 [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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PDB6cac The Reaction Mechanism of Metallo-beta-Lactamases Is Tuned by the Conformation of an Active-Site Mobile Loop.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		D96 D131
Binding residue
(residue number reindexed from 1)		D60 D95
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H121 H123 D125 H190 C209 K212 N221 H251
Catalytic site (residue number reindexed from 1) H85 H87 D89 H154 C173 K176 N185 H215
Enzyme Commision number 3.5.2.6: beta-lactamase.
External links
PDB RCSB:6cac, PDBe:6cac, PDBj:6cac
PDBsum6cac
PubMed30348667
UniProtC7C422|BLAN1_KLEPN Metallo-beta-lactamase type 2 (Gene Name=blaNDM-1)

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