Structure of PDB 4c1c Chain A Binding Site BS01

Receptor Information
>4c1c Chain A (length=218) Species: 1396 (Bacillus cereus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTVIKNETGTISISQLNKNVWVHTELGSAVPSNGLVLNTSKGLVLVDSSW
DDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTA
LTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLP
QYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPG
HGEVGDKGLLLHTLDLLK
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 chain4c1c Chain A Residue 1261 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4c1c Structural Basis of Metallo-beta-Lactamase Inhibition by Captopril Stereoisomers.
Resolution1.18 Å
Binding residue
(original residue number in PDB)		H118 D120 H179 C198 K201 G209 N210 H240
Binding residue
(residue number reindexed from 1)		H79 D81 H140 C159 K162 G170 N171 H201
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.97,IC50=10.7uM
Enzymatic activity
Catalytic site (original residue number in PDB) H116 H118 D120 H179 C198 K201 N210 H240
Catalytic site (residue number reindexed from 1) H77 H79 D81 H140 C159 K162 N171 H201
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:4c1c, PDBe:4c1c, PDBj:4c1c
PDBsum4c1c
PubMed26482303
UniProtP04190|BLA2_BACCE Metallo-beta-lactamase type 2 (Gene Name=blm)

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