Structure of PDB 5jmx Chain A Binding Site BS03

Receptor Information
>5jmx Chain A (length=217) Species: 1396 (Bacillus cereus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTVIKNETGTISISQLNKNVWVHTELGAVPSNGLVLNTSKGLVLVDSSWD
DKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTAL
TAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQ
YNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGH
GEVGDKGLLLHTLDLLK
Ligand information
Ligand IDDZ5
InChIInChI=1S/C9H7FO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-5,13H,(H,11,12)/b8-5-
InChIKeyIBSBBUUSPOCCFV-YVMONPNESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(ccc1/C=C(/C(=O)O)\S)F
CACTVS 3.385OC(=O)C(S)=Cc1ccc(F)cc1
ACDLabs 12.01O=C(O)\C(=C\c1ccc(cc1)F)S
OpenEye OEToolkits 2.0.4c1cc(ccc1C=C(C(=O)O)S)F
CACTVS 3.385OC(=O)\C(S)=C\c1ccc(F)cc1
FormulaC9 H7 F O2 S
Name(2Z)-3-(4-fluorophenyl)-2-sulfanylprop-2-enoic acid
ChEMBLCHEMBL3221930
DrugBank
ZINCZINC000100902433
PDB chain5jmx 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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PDB5jmx Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases.
Resolution1.44 Å
Binding residue
(original residue number in PDB)		H118 D120 H179 C198 N210 H240
Binding residue
(residue number reindexed from 1)		H78 D80 H139 C158 N170 H200
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.09,IC50=8.2uM
BindingDB: IC50=8200nM
Enzymatic activity
Catalytic site (original residue number in PDB) H116 H118 D120 H179 C198 K201 N210 H240
Catalytic site (residue number reindexed from 1) H76 H78 D80 H139 C158 K161 N170 H200
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:5jmx, PDBe:5jmx, PDBj:5jmx
PDBsum5jmx
PubMed29655609
UniProtP04190|BLA2_BACCE Metallo-beta-lactamase type 2 (Gene Name=blm)

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