Structure of PDB 6ewe Chain A Binding Site BS03

Receptor Information
>6ewe 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 IDC0W
InChIInChI=1S/C11H8O2S2/c12-11(13)9(14)5-7-6-15-10-4-2-1-3-8(7)10/h1-6,14H,(H,12,13)/b9-5-
InChIKeyRAMCKYVBVNEIFT-UITAMQMPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)C(S)=Cc1csc2ccccc12
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(cs2)C=C(C(=O)O)S
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(cs2)/C=C(/C(=O)O)\S
CACTVS 3.385OC(=O)\C(S)=C\c1csc2ccccc12
FormulaC11 H8 O2 S2
Name(~{Z})-3-(1-benzothiophen-3-yl)-2-sulfanyl-prop-2-enoic acid
ChEMBLCHEMBL4126927
DrugBank
ZINC
PDB chain6ewe 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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PDB6ewe Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases.
Resolution1.46 Å
Binding residue
(original residue number in PDB)		H118 D120 H179 C198 N210 D213 H240
Binding residue
(residue number reindexed from 1)		H79 D81 H140 C159 N171 D174 H201
Annotation score1
Binding affinityMOAD: ic50=3.1uM
PDBbind-CN: -logKd/Ki=5.51,IC50=3.1uM
BindingDB: IC50=3100nM
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:6ewe, PDBe:6ewe, PDBj:6ewe
PDBsum6ewe
PubMed29655609
UniProtP04190|BLA2_BACCE Metallo-beta-lactamase type 2 (Gene Name=blm)

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