Structure of PDB 6lip Chain A Binding Site BS03

Receptor Information
>6lip 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 IDEEL
InChIInChI=1S/C9H15NO3S2/c11-8(6(4-14)5-15)10-3-1-2-7(10)9(12)13/h6-7,14-15H,1-5H2,(H,12,13)/t7-/m1/s1
InChIKeyCTDDWEHVCFADKZ-SSDOTTSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1CC(N(C1)C(=O)C(CS)CS)C(=O)O
CACTVS 3.385OC(=O)[C@H]1CCCN1C(=O)C(CS)CS
OpenEye OEToolkits 2.0.7C1C[C@@H](N(C1)C(=O)C(CS)CS)C(=O)O
CACTVS 3.385OC(=O)[CH]1CCCN1C(=O)C(CS)CS
FormulaC9 H15 N O3 S2
Name(2R)-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
ChEMBLCHEMBL4784122
DrugBank
ZINC
PDB chain6lip 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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PDB6lip Structure-guided optimization of D-captopril for discovery of potent NDM-1 inhibitors.
Resolution0.98 Å
Binding residue
(original residue number in PDB)		W93 H122 D124 H189 N220 G222
Binding residue
(residue number reindexed from 1)		W52 H81 D83 H148 N179 G181
Annotation score1
Binding affinityMOAD: ic50=75uM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6lip, PDBe:6lip, PDBj:6lip
PDBsum6lip
PubMed33302045
UniProtC7C422|BLAN1_KLEPN Metallo-beta-lactamase type 2 (Gene Name=blaNDM-1)

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