Structure of PDB 5f6r Chain A Binding Site BS01

Receptor Information
>5f6r Chain A (length=173) Species: 214092 (Yersinia pestis CO92) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNAMVDKRESYTKEDLEASGRGELFGAGGPPLPAGNMLMMDRIVKMIEDG
GSHNKGYVEAELDINPDLWFFGCHFIGDPVMPGCLGLDAMWQLVGFYLGW
LGGEGKGRALGVGEVKFTGQVLPDAKKVTYRINFKRVIMRKLIMGVADGE
VLVDGKVIYTATDLKVGLFKDTN
Ligand information
Ligand ID5VO
InChIInChI=1S/C12H14O3/c13-11(8-4-5-9-12(14)15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,14,15)
InChIKeyAIEMSTCGCMIJTI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(cc1)C(=O)CCCCC(=O)O
CACTVS 3.385OC(=O)CCCCC(=O)c1ccccc1
FormulaC12 H14 O3
Name6-oxidanylidene-6-phenyl-hexanoic acid;
5-Benzoylpentanoic Acid
ChEMBL
DrugBank
ZINCZINC000001712905
PDB chain5f6r Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5f6r Co-crystal Structure of 3-hydroxydecanoyl-(acyl carrier protein) Dehydratase from Yersinia pestis with 5-Benzoylpentanoic Acid
Resolution1.179 Å
Binding residue
(original residue number in PDB)		P79 G80 F114 T115 G116 Q117
Binding residue
(residue number reindexed from 1)		P82 G83 F117 T118 G119 Q120
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H71 V77 G80 C81 D85
Catalytic site (residue number reindexed from 1) H74 V80 G83 C84 D88
Enzyme Commision number 4.2.1.59: 3-hydroxyacyl-[acyl-carrier-protein] dehydratase.
5.3.3.14: trans-2-decenoyl-[acyl-carrier-protein] isomerase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0016853 isomerase activity
GO:0019171 (3R)-hydroxyacyl-[acyl-carrier-protein] dehydratase activity
GO:0034017 trans-2-decenoyl-acyl-carrier-protein isomerase activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0006636 unsaturated fatty acid biosynthetic process
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:5f6r, PDBe:5f6r, PDBj:5f6r
PDBsum5f6r
PubMed
UniProtQ8ZG80|FABA_YERPE 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase (Gene Name=fabA)

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