Structure of PDB 5a5z Chain A Binding Site BS03

Receptor Information
>5a5z Chain A (length=236) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRV
LVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAG
IATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPG
PGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAF
GAAFPKASMIVMSHSAPDSRAAITHTARMADKLRLE
Ligand information
Ligand IDWJZ
InChIInChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)/t3-/m0/s1
InChIKeyYTGJWQPHMWSCST-VKHMYHEASA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H](S)C(=O)NCC(O)=O
CACTVS 3.385C[CH](S)C(=O)NCC(O)=O
OpenEye OEToolkits 1.7.6CC(C(=O)NCC(=O)O)S
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)NCC(=O)O)S
FormulaC5 H9 N O3 S
NameTIOPRONIN;
THIOLA
ChEMBL
DrugBank
ZINCZINC000000155905
PDB chain5a5z Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5a5z Approved Drugs Containing Thiols as Inhibitors of Metallo-beta-lactamases: Strategy To Combat Multidrug-Resistant Bacteria.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		D124 H189 N220 H250
Binding residue
(residue number reindexed from 1)		D88 H153 N184 H214
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.08,IC50=84uM
Enzymatic activity
Catalytic site (original residue number in PDB) H120 H122 D124 H189 C208 K211 N220 H250
Catalytic site (residue number reindexed from 1) H84 H86 D88 H153 C172 K175 N184 H214
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:5a5z, PDBe:5a5z, PDBj:5a5z
PDBsum5a5z
PubMed25815530
UniProtC7C422|BLAN1_KLEPN Metallo-beta-lactamase type 2 (Gene Name=blaNDM-1)

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