Structure of PDB 6jkb Chain B Binding Site BS02

Receptor Information
>6jkb Chain B (length=244) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASN
GLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKM
GGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPN
FGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADT
EHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR
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 chain6jkb Chain B Residue 302 [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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PDB6jkb Identification of the Inhibitory Compounds for Metallo-beta-lactamases and Structural Analysis of the Binding Modes.
Resolution2.444 Å
Binding residue
(original residue number in PDB)		C182 H224
Binding residue
(residue number reindexed from 1)		C182 H224
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H94 H96 D98 H163 C182 K185 N194 H224
Catalytic site (residue number reindexed from 1) H94 H96 D98 H163 C182 K185 N194 H224
Enzyme Commision number 3.5.2.6: beta-lactamase.
External links
PDB RCSB:6jkb, PDBe:6jkb, PDBj:6jkb
PDBsum6jkb
PubMed34853284
UniProtC7C422|BLAN1_KLEPN Metallo-beta-lactamase type 2 (Gene Name=blaNDM-1)

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