Structure of PDB 2w5u Chain A Binding Site BS02

Receptor Information
>2w5u Chain A (length=163) Species: 210 (Helicobacter pylori) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKIGIFFGTDSGNAEAIAEKISKAIGNAEVVDVAKASKEQFNSFTKVILV
APTAGAGDLQTDWEDFLGTLEASDFANKTIGLVGLGDQDTYSETFAEGIF
HIYEKAKAGKVVGQTSTDGYHFEASKAVEGGKFVGLVIDEDNQDDLTDER
ISKWVEQVRGSFA
Ligand information
Ligand IDIC3
InChIInChI=1S/C11H7F3N5O2/c12-11(13,14)7-1-2-8(9(3-7)19(20)21)18-10(16)6(4-15)5-17-18/h1-3,5H,16H2,(H,20,21)/q+1
InChIKeyXSUKDZBLRKXERL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c2cc(c(n1ncc(C#N)c1N)cc2)[N+](=O)O
CACTVS 3.352Nc1n(ncc1C#N)c2ccc(cc2[N+](O)=O)C(F)(F)F
OpenEye OEToolkits 1.6.1c1cc(c(cc1C(F)(F)F)[N+](=O)O)n2c(c(cn2)C#N)N
FormulaC11 H7 F3 N5 O2
Name[2-(5-amino-4-cyano-1H-pyrazol-1-yl)-5-(trifluoromethyl)phenyl](hydroxy)oxoammonium
ChEMBL
DrugBank
ZINC
PDB chain2w5u Chain A Residue 166 [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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PDB2w5u Discovery of Specific Flavodoxin Inhibitors as Potential Therapeutic Agents Against Helicobacter Pylori Infection.
Resolution2.62 Å
Binding residue
(original residue number in PDB)		T54 A55 G56 G87 D88 Y92 T95 F96 A97
Binding residue
(residue number reindexed from 1)		T53 A54 G55 G86 D87 Y91 T94 F95 A96
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:2w5u, PDBe:2w5u, PDBj:2w5u
PDBsum2w5u
PubMed19725577
UniProtO25776|FLAV_HELPY Flavodoxin (Gene Name=fldA)

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