Structure of PDB 6cac Chain B Binding Site BS01

Receptor Information
>6cac Chain B (length=229) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVAPSNGLIVRDGGRVLVVD
TAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATY
ANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHT
SDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAF
PKASMIVMSHSAPDSRAAITHTARMADKL
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 chain6cac Chain B Residue 1001 [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)		H121 H123 H190
Binding residue
(residue number reindexed from 1)		H80 H82 H149
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) H80 H82 D84 H149 C168 K171 N180 H210
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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