Structure of PDB 5i7v Chain B Binding Site BS02

Receptor Information
>5i7v Chain B (length=257) Species: 28450 (Burkholderia pseudomallei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFLDGKRILLTGLLSNRSIAYGIAKACKREGAELAFTYVGDRFKDRITEF
AAEFGSELVFPCDVADDAQIDALFASLKTHWDSLDGLVHSIGFAPREAIA
GDFLDGLTRENFRIAHDISAYSFPALAKAALPMLSDDASLLTLSYLGAER
AIPNYNTMGLAKAALEASVRYLAVSLGAKGVRVNAISAGPIKTLAASGIK
SFGKILDFVESNSPLKRNVTIEQVGNAGAFLLSDLASGVTAEVMHVDSGF
NAVVGGM
Ligand information
Ligand IDPV4
InChIInChI=1S/C15H16O2/c1-2-6-12-9-10-15(14(16)11-12)17-13-7-4-3-5-8-13/h3-5,7-11,16H,2,6H2,1H3
InChIKeyJOZACDNAOCTHDN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCc1ccc(Oc2ccccc2)c(O)c1
ACDLabs 12.01O(c1ccccc1)c2ccc(cc2O)CCC
OpenEye OEToolkits 1.9.2CCCc1ccc(c(c1)O)Oc2ccccc2
FormulaC15 H16 O2
Name2-phenoxy-5-propyl-phenol
ChEMBL
DrugBank
ZINCZINC000034962079
PDB chain5i7v Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5i7v Rationalizing the Binding Kinetics for the Inhibition of the Burkholderia pseudomallei FabI1 Enoyl-ACP Reductase.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G93 F94 Y156 M159 F203
Binding residue
(residue number reindexed from 1)		G92 F93 Y155 M158 F202
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y156 K163
Catalytic site (residue number reindexed from 1) Y155 K162
Enzyme Commision number 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0006633 fatty acid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5i7v, PDBe:5i7v, PDBj:5i7v
PDBsum5i7v
PubMed28225601
UniProtA0A0H3HP34

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