Structure of PDB 4c1g Chain A Binding Site BS03

Receptor Information
>4c1g Chain A (length=219) Species: 615 (Serratia marcescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFT
AKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELT
NELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERK
ILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGD
ASLLKLTLEQAVKGLNESK
Ligand information
Ligand IDMCO
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-RNFRBKRXSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C1N(C(=O)C(C)CS)CCC1
CACTVS 3.385C[CH](CS)C(=O)N1CCC[CH]1C(O)=O
CACTVS 3.385C[C@H](CS)C(=O)N1CCC[C@@H]1C(O)=O
OpenEye OEToolkits 1.7.5CC(CS)C(=O)N1CCCC1C(=O)O
OpenEye OEToolkits 1.7.5C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O
FormulaC9 H15 N O3 S
Name1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-CARBOXYLIC ACID
ChEMBLCHEMBL434965
DrugBank
ZINCZINC000000020226
PDB chain4c1g 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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PDB4c1g Structural Basis of Metallo-beta-Lactamase Inhibition by Captopril Stereoisomers.
Resolution1.714 Å
Binding residue
(original residue number in PDB)		W46 V49 D99 H157 K179 G184
Binding residue
(residue number reindexed from 1)		W26 V29 D79 H137 K159 G164
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.14,IC50=7.2uM
Enzymatic activity
Catalytic site (original residue number in PDB) H95 H97 D99 H157 C176 K179 N185 H215
Catalytic site (residue number reindexed from 1) H75 H77 D79 H137 C156 K159 N165 H195
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:4c1g, PDBe:4c1g, PDBj:4c1g
PDBsum4c1g
PubMed26482303
UniProtP52699|BLAB_SERMA Metallo-beta-lactamase type 2

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