Structure of PDB 5wii Chain A Binding Site BS01

Receptor Information
>5wii Chain A (length=141) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DQTSYGDEIDKFWLTQYVIHRESYDFYSVQVDYTAVGLMSTPNVAESYQS
KFKGRNGLDKVLGDSETTRVKINSVILDKPHGVATIRFTTVRRVRSNPVD
DQPQRWIAIMGYEYKSLAMNAEQRYVNPLGFRVTSYRVNPE
Ligand information
Ligand IDAO4
InChIInChI=1S/C6H4ClNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H,9,10)
InChIKeyQXCOHSRHFCHCHN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccnc(Cl)c1
OpenEye OEToolkits 2.0.6c1cnc(cc1C(=O)O)Cl
ACDLabs 12.01C(c1ccnc(c1)Cl)(O)=O
FormulaC6 H4 Cl N O2
Name2-chloropyridine-4-carboxylic acid
ChEMBLCHEMBL1886959
DrugBank
ZINCZINC000000166657
PDB chain5wii 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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PDB5wii Fragment-based screening identifies novel targets for inhibitors of conjugative transfer of antimicrobial resistance by plasmid pKM101.
Resolution2.79 Å
Binding residue
(original residue number in PDB)		R110 E111 S112
Binding residue
(residue number reindexed from 1)		R21 E22 S23
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.49,Kd=32uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:5wii, PDBe:5wii, PDBj:5wii
PDBsum5wii
PubMed29097752
UniProtQ17U16

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