Structure of PDB 4c1h Chain A Binding Site BS01

Receptor Information
>4c1h Chain A (length=221) Species: 1396 (Bacillus cereus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVD
SSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAH
STALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVV
WLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAV
VPGHGEVGDKGLLLHTLDLLK
Ligand information
Ligand IDX8Z
InChIInChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
InChIKeyFAKRSMQSSFJEIM-RQJHMYQMSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C1N(C(=O)C(C)CS)CCC1
OpenEye OEToolkits 1.6.1C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
CACTVS 3.352C[CH](CS)C(=O)N1CCC[CH]1C(O)=O
OpenEye OEToolkits 1.6.1CC(CS)C(=O)N1CCCC1C(=O)O
CACTVS 3.352C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
FormulaC9 H15 N O3 S
NameL-CAPTOPRIL
ChEMBLCHEMBL1560
DrugBankDB01197
ZINCZINC000000057001
PDB chain4c1h Chain A Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4c1h Structural Basis of Metallo-beta-Lactamase Inhibition by Captopril Stereoisomers.
Resolution1.1 Å
Binding residue
(original residue number in PDB)		W89 H118 D120 H179 C198 G209 N210 H240
Binding residue
(residue number reindexed from 1)		W53 H82 D84 H143 C162 G173 N174 H204
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.09,IC50=80.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) H116 H118 D120 H179 C198 K201 N210 H240
Catalytic site (residue number reindexed from 1) H80 H82 D84 H143 C162 K165 N174 H204
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:4c1h, PDBe:4c1h, PDBj:4c1h
PDBsum4c1h
PubMed26482303
UniProtP04190|BLA2_BACCE Metallo-beta-lactamase type 2 (Gene Name=blm)

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