Structure of PDB 8skp Chain A Binding Site BS03

Receptor Information
>8skp Chain A (length=230) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVD
TAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATY
ANALSNQLAPQEGLVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHT
SDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAF
PKASMIVMSHSAPDSRAAITHTARMADKLR
Ligand information
Ligand IDWAF
InChIInChI=1S/C6H5NO3S/c8-6(9)4-2-1-3-5(11)7(4)10/h1-3,10H,(H,8,9)
InChIKeyBNYCWOPXGQKREA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1=CC(=S)N(C(=C1)C(=O)O)O
CACTVS 3.385ON1C(=S)C=CC=C1C(O)=O
ACDLabs 12.01S=C1C=CC=C(C(=O)O)N1O
FormulaC6 H5 N O3 S
Name1-hydroxy-6-sulfanylidene-1,6-dihydropyridine-2-carboxylic acid
ChEMBLCHEMBL3617543
DrugBank
ZINCZINC000145002146
PDB chain8skp Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8skp Characterization of a novel inhibitor for the New Delhi metallo-beta-lactamase-4: Implications for drug design and combating bacterial drug resistance.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		M67 D124 H189 K211 G219 N220 H250
Binding residue
(residue number reindexed from 1)		M27 D84 H149 K171 G179 N180 H210
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0017001 antibiotic catabolic process
GO:0046677 response to antibiotic
Cellular Component
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8skp, PDBe:8skp, PDBj:8skp
PDBsum8skp
PubMed37549809
UniProtC7C422|BLAN1_KLEPN Metallo-beta-lactamase type 2 (Gene Name=blaNDM-1)

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