Structure of PDB 6lj0 Chain A Binding Site BS01

Receptor Information
>6lj0 Chain A (length=229) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDT
AWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYA
NALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTS
DNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFP
KASMIVMSHSAPDSRAAITHTARMADKLR
Ligand information
Ligand IDEER
InChIInChI=1S/C10H17NO3S/c1-7(6-15)9(12)11-5-3-2-4-8(11)10(13)14/h7-8,15H,2-6H2,1H3,(H,13,14)/t7-,8-/m1/s1
InChIKeyFFNRAOIWXHDKFF-HTQZYQBOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CS)C(=O)N1CCCCC1C(=O)O
CACTVS 3.385C[C@H](CS)C(=O)N1CCCC[C@@H]1C(O)=O
OpenEye OEToolkits 2.0.7C[C@H](CS)C(=O)N1CCCC[C@@H]1C(=O)O
CACTVS 3.385C[CH](CS)C(=O)N1CCCC[CH]1C(O)=O
FormulaC10 H17 N O3 S
Name(2R)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid
ChEMBLCHEMBL4779943
DrugBank
ZINC
PDB chain6lj0 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6lj0 Structure-guided optimization of D-captopril for discovery of potent NDM-1 inhibitors.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		M67 W93 H122 D124 H189 G219 N220
Binding residue
(residue number reindexed from 1)		M26 W52 H81 D83 H148 G178 N179
Annotation score1
Binding affinityMOAD: ic50=6.9uM
Enzymatic activity
Catalytic site (original residue number in PDB) H120 H122 D124 H189 C208 K211 N220 H250
Catalytic site (residue number reindexed from 1) H79 H81 D83 H148 C167 K170 N179 H209
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6lj0, PDBe:6lj0, PDBj:6lj0
PDBsum6lj0
PubMed33302045
UniProtC7C422|BLAN1_KLEPN Metallo-beta-lactamase type 2 (Gene Name=blaNDM-1)

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