Structure of PDB 6b9i Chain A Binding Site BS01

Receptor Information

>6b9i Chain A (length=283) Species: 1280 (Staphylococcus aureus)

MKIAVMTDSTSYLSQDLIDKYNIQIAPLSVTFDDGKNFTESNEIAIEEFY
NKMASSQTIPTTSQPAIGEWITKYEMLRDQGYTDIIVICLSSGISGSYQS
SYQAGEMVEGVNVHAFDSKLAAMIEGCYVLRAIEMVEEGYEPQQIIDDLT
NMREHTGAYLIVDDLKNLQKSGRITGAQAWVMKPVLKFEDGKIIPEEKVR
TKKRAIQTLEKKVLDIVKDFEEVTLFVINGDHFEDGQALYKKLQDDCPSA
YQVAYSEFGPVVAAHLGSGGLGLGYVGRKIRLT

Ligand information

• Ligand ID: D0G
• InChI: InChI=1S/C17H34O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m0/s1
• InChIKey: FXUKWLSZZHVEJD-INIZCTEOSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CCC(C)CCCCCCCCCCCCC(=O)O
  OpenEye OEToolkits 2.0.6: CC[C@H](C)CCCCCCCCCCCCC(=O)O
  CACTVS 3.385: CC[C@H](C)CCCCCCCCCCCCC(O)=O
  ACDLabs 12.01: C(CCCCCCCCCCC(C)CC)CC(O)=O
  CACTVS 3.385: CC[CH](C)CCCCCCCCCCCCC(O)=O
• Formula: C17 H34 O2
• Name: (14S)-14-methylhexadecanoic acid
• ZINC: ZINC000004556937
• PDB chain: 6b9i Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6b9i Acyl-chain selectivity and physiological roles ofStaphylococcus aureusfatty acid-binding proteins.
• Resolution: 1.93 Å
• Binding residue (original residue number in PDB): T62 S63 I94 S95 A158 F193 I233 F263 H270 G277 G279
• Binding residue (residue number reindexed from 1): T62 S63 I94 S95 A158 F188 I228 F258 H265 G272 G274
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016301 kinase activity

Biological Process

• GO:0016310 phosphorylation

External links

• PDB: RCSB:6b9i, PDBe:6b9i, PDBj:6b9i
• PDBsum: 6b9i
• PubMed: 30429218
• UniProt: X5EH37