Structure of PDB 6if0 Chain A Binding Site BS01

Receptor Information

>6if0 Chain A (length=229) Species: 9606 (Homo sapiens)

THRFVQKVEEMVQNHMTYSLQDVGGDANWQLVVEEGEMKVYRREVEENGI
VLDPLKATHAVKGVTGHEVCNYFWNVDVRNDWETTIENFHVVETLADNAI
IIYQTHKRVWPASQRDVLYLSVIRKIPALTENDPETWIVCNFSVDHDSAP
LNNRCVRAKINVAMICQTLVSEISRDNILCKITYVANVNPGGWAPASVLR
AVAKREYPKFLKRFTSYVQEKTAGKPILF

Ligand information

• Ligand ID: A59
• InChI: InChI=1S/C26H29NO3S/c1-2-3-4-7-21-9-10-23(20-24(21)11-14-25-8-5-6-17-27-25)22-12-15-26(16-13-22)31(29,30)19-18-28/h5-6,8-17,20,28H,2-4,7,18-19H2,1H3/b14-11-
• InChIKey: CNGQPWUWCYALEW-KAMYIIQDSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CCCCCc1ccc(cc1/C=C\c2ccccn2)c3ccc(cc3)S(=O)(=O)CCO
  ACDLabs 12.01: c3c(S(CCO)(=O)=O)ccc(c2cc([C@H]=Cc1ccccn1)c(cc2)CCCCC)c3
  CACTVS 3.385: CCCCCc1ccc(cc1C=Cc2ccccn2)c3ccc(cc3)[S](=O)(=O)CCO
  OpenEye OEToolkits 2.0.6: CCCCCc1ccc(cc1C=Cc2ccccn2)c3ccc(cc3)S(=O)(=O)CCO
  CACTVS 3.385: CCCCCc1ccc(cc1\C=C/c2ccccn2)c3ccc(cc3)[S](=O)(=O)CCO
• Formula: C26 H29 N O3 S
• Name: 2-({4'-pentyl-3'-[(Z)-2-(pyridin-2-yl)ethenyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol
• PDB chain: 6if0 Chain A Residue 600

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6if0 Natural ligand-nonmimetic inhibitors of the lipid-transfer protein CERT
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): F436 E446 T448 H469 N504 V571 E575 Y576
• Binding residue (residue number reindexed from 1): F73 E83 T85 H106 N141 V202 E206 Y207
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=6.51,Kd=0.31uM

Gene Ontology

Molecular Function

• GO:0008289 lipid binding

External links

• PDB: RCSB:6if0, PDBe:6if0, PDBj:6if0
• PDBsum: 6if0
• UniProt: Q9Y5P4|CERT_HUMAN Ceramide transfer protein (Gene Name=CERT1)