Structure of PDB 5f6r Chain B Binding Site BS01

Receptor Information

>5f6r Chain B (length=172) Species: 214092 (Yersinia pestis CO92)

SNAMVDKRESYTKEDLEASGRGELFGAGGPPLPAGNMLMMDRIVKMIEDG
GSHNKGYVEAELDINPDLWFFGCHFIGDPVMPGCLGLDAMWQLVGFYLGW
LGGEGKGRALGVGEVKFTGQVLPDAKKVTYRINFKRVIMRKLIMGVADGE
VLVDGKVIYTATDLKVGLFKDT

Ligand information

• Ligand ID: 5VO
• InChI: InChI=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)
• InChIKey: AIEMSTCGCMIJTI-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.4: c1ccc(cc1)C(=O)CCCCC(=O)O
  CACTVS 3.385: OC(=O)CCCCC(=O)c1ccccc1
• Formula: C12 H14 O3
• Name: 6-oxidanylidene-6-phenyl-hexanoic acid;
  5-Benzoylpentanoic Acid
• ZINC: ZINC000001712905
• PDB chain: 5f6r Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5f6r Co-crystal Structure of 3-hydroxydecanoyl-(acyl carrier protein) Dehydratase from Yersinia pestis with 5-Benzoylpentanoic Acid
• Resolution: 1.179 Å
• Binding residue (original residue number in PDB): R105 A106
• Binding residue (residue number reindexed from 1): R108 A109
• Annotation score: 1

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

External links

• PDB: RCSB:5f6r, PDBe:5f6r, PDBj:5f6r
• PDBsum: 5f6r
• UniProt: Q8ZG80|FABA_YERPE 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase (Gene Name=fabA)