Structure of PDB 6eum Chain A Binding Site BS03

Receptor Information
>6eum Chain A (length=222) Species: 1396 (Bacillus cereus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLV
DSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKA
HSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIV
VWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINA
VVPGHGEVGDKGLLLHTLDLLK
Ligand information
Ligand IDBY5
InChIInChI=1S/C9H5F3O2S/c10-5-1-2-6(11)8(12)4(5)3-7(15)9(13)14/h1-3,15H,(H,13,14)/b7-3-
InChIKeyAFXJYTIRLSCBCG-CLTKARDFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(c(c1F)C=C(C(=O)O)S)F)F
OpenEye OEToolkits 2.0.6c1cc(c(c(c1F)/C=C(/C(=O)O)\S)F)F
CACTVS 3.385OC(=O)C(S)=Cc1c(F)ccc(F)c1F
CACTVS 3.385OC(=O)\C(S)=C\c1c(F)ccc(F)c1F
FormulaC9 H5 F3 O2 S
Name(~{Z})-2-sulfanyl-3-[2,3,6-tris(fluoranyl)phenyl]prop-2-enoic acid
ChEMBLCHEMBL4126465
DrugBank
ZINC
PDB chain6eum Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6eum Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases.
Resolution1.18 Å
Binding residue
(original residue number in PDB)		W89 H118 D120 H179 C198 N210 H240
Binding residue
(residue number reindexed from 1)		W54 H83 D85 H144 C163 N175 H205
Annotation score1
Binding affinityMOAD: ic50=0.3uM
PDBbind-CN: -logKd/Ki=6.52,IC50=0.3uM
BindingDB: IC50=300nM
Enzymatic activity
Catalytic site (original residue number in PDB) H116 H118 D120 H179 C198 K201 N210 H240
Catalytic site (residue number reindexed from 1) H81 H83 D85 H144 C163 K166 N175 H205
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:6eum, PDBe:6eum, PDBj:6eum
PDBsum6eum
PubMed29655609
UniProtP04190|BLA2_BACCE Metallo-beta-lactamase type 2 (Gene Name=blm)

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