Structure of PDB 3spu Chain B Binding Site BS01

Receptor Information
>3spu Chain B (length=238) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIV
RDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMD
ALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPL
KVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYA
ASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADK
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 chain3spu Chain B Residue 301 [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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PDB3spu Crystal structure of New Delhi metallo-beta-lactamase reveals molecular basis for antibiotic resistance
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H120 H122 H189
Binding residue
(residue number reindexed from 1)		H90 H92 H159
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) H90 H92 D94 H159 C178 K181 N190 H220
Enzyme Commision number 3.5.2.6: beta-lactamase.
External links
PDB RCSB:3spu, PDBe:3spu, PDBj:3spu
PDBsum3spu
PubMed21774017
UniProtC7C422|BLAN1_KLEPN Metallo-beta-lactamase type 2 (Gene Name=blaNDM-1)

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