Structure of PDB 1nki Chain B Binding Site BS02

Receptor Information
>1nki Chain B (length=134) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLTGLNHLTLAVADLPASIAFYRDLLGFRLEARWDQGAYLELGSLWLCLS
REPQYGGPAADYTHYAFGIAAADFARFAAQLRAHGVREWKQNRSEGDSFY
FLDPDGHRLEAHVGDLRSRLAACRQAPYAGMRFA
Ligand information
Ligand IDPPF
InChIInChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)
InChIKeyZJAOAACCNHFJAH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)[P](O)(O)=O
ACDLabs 10.04O=C(O)P(=O)(O)O
OpenEye OEToolkits 1.5.0C(=O)(O)P(=O)(O)O
FormulaC H3 O5 P
NamePHOSPHONOFORMIC ACID
ChEMBLCHEMBL666
DrugBankDB00529
ZINCZINC000008101109
PDB chain1nki Chain B Residue 5002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1nki Phosphonoformate: a minimal transition state analogue inhibitor of the fosfomycin resistance protein, FosA.
Resolution0.95 Å
Binding residue
(original residue number in PDB)		Y62 H64 S94 Y100 E110 R119
Binding residue
(residue number reindexed from 1)		Y62 H64 S94 Y100 E110 R119
Annotation score1
Binding affinityMOAD: Kd=0.2uM
PDBbind-CN: -logKd/Ki=6.70,Kd=0.2uM
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0046677 response to antibiotic
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1nki, PDBe:1nki, PDBj:1nki
PDBsum1nki
PubMed15504029
UniProtQ9I4K6|FOSA_PSEAE Glutathione transferase FosA (Gene Name=fosA)

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