Structure of PDB 2qhs Chain A Binding Site BS01

Receptor Information

>2qhs Chain A (length=210) Species: 300852 (Thermus thermophilus HB8)

MEFLVEDLGLVPYGEAWAYQKRVHREVVAGNRPPTLLLLEHPRVITLGRK
ATGENLLFPESWYRENGFELYWVERGGDVTYHGPGQLVGYPIFPVGREVR
RFLRQIEEAIVRVAAGYGISAYPTPGYAGVWVGEDKLCAIGVAVKEGVSF
HGFALNVNTDLNDFTVIVPCGLKGKGVTSLEKLLGRKVPMEEAKARVVAA
FAEVFGLRPV

Ligand information

• Ligand ID: OCA
• InChI: InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
• InChIKey: WWZKQHOCKIZLMA-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)CCCCCCC
  OpenEye OEToolkits 1.5.0: CCCCCCCC(=O)O
  CACTVS 3.341: CCCCCCCC(O)=O
• Formula: C8 H16 O2
• Name: OCTANOIC ACID (CAPRYLIC ACID)
• ChEMBL: CHEMBL324846
• DrugBank: DB04519
• ZINC: ZINC000001530416
• PDB chain: 2qhs Chain A Residue 3913

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2qhs Structural basis of octanoic acid recognition by lipoate-protein ligase B
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): R75 G77 D78 T80 G152 F153
• Binding residue (residue number reindexed from 1): R75 G77 D78 T80 G152 F153
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.3.1.181: lipoyl(octanoyl) transferase.

Gene Ontology

Molecular Function

• GO:0016746 acyltransferase activity
• GO:0033819 lipoyl(octanoyl) transferase activity

Biological Process

• GO:0009249 protein lipoylation
• GO:0036211 protein modification process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:2qhs, PDBe:2qhs, PDBj:2qhs
• PDBsum: 2qhs
• PubMed: 18076036
• UniProt: Q5SLQ3|LIPB_THET8 Octanoyltransferase (Gene Name=lipB)