Structure of PDB 5wio Chain A Binding Site BS01

Receptor Information
>5wio Chain A (length=143) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRDQTSYGDEIDKFWLTQYVIHRESYDFYSVQVDYTAVGLMSTPNVAESY
QSKFKGRNGLDKVLGDSETTRVKINSVILDKPHGVATIRFTTVRRVRSNP
VDDQPQRWIAIMGYEYKSLAMNAEQRYVNPLGFRVTSYRVNPE
Ligand information
Ligand IDXXE
InChIInChI=1S/C10H8N2O2/c13-10(14)9-7-8(3-4-11-9)12-5-1-2-6-12/h1-7H,(H,13,14)
InChIKeyWGDPWMLPQRTMBY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c1cc(ccn1)n2cccc2
CACTVS 3.385OC(=O)c1cc(ccn1)n2cccc2
OpenEye OEToolkits 2.0.6c1ccn(c1)c2ccnc(c2)C(=O)O
FormulaC10 H8 N2 O2
Name4-(1H-pyrrol-1-yl)pyridine-2-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000002456188
PDB chain5wio Chain A Residue 301 [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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PDB5wio Fragment-based screening identifies novel targets for inhibitors of conjugative transfer of antimicrobial resistance by plasmid pKM101.
Resolution2.52 Å
Binding residue
(original residue number in PDB)		I108 Y113 D114 D121 T156 T157 R158
Binding residue
(residue number reindexed from 1)		I21 Y26 D27 D34 T69 T70 R71
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.03,Kd=9.3uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:5wio, PDBe:5wio, PDBj:5wio
PDBsum5wio
PubMed29097752
UniProtQ17U16

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