Structure of PDB 6j81 Chain A Binding Site BS01

Receptor Information

>6j81 Chain A (length=226) Species: 9606 (Homo sapiens)

THRFVQKVEEMVQNHMTYSLQDVGGDANWQLVVEEGEMKVYRREVEENGI
VLDPLKATHAVKGVTGHEVCNYFWNVDVRNDWETTIENFHVVETLADNAI
IIYQTHKRVWPASQRDVLYLSVIRKIPALDPETWIVCNFSVDHDSAPLNN
RCVRAKINVAMICQTLVSEISRDNILCKITYVANVNPGGWAPASVLRAVA
KREYPKFLKRFTSYVQEKTAGKPILF

Ligand information

• Ligand ID: B8X
• InChI: InChI=1S/C25H27NO3S/c1-2-5-19-7-8-20(18-9-11-21(12-10-18)30(28,29)15-14-27)16-22(19)23-17-24(23)25-6-3-4-13-26-25/h3-4,6-13,16,23-24,27H,2,5,14-15,17H2,1H3/t23-,24-/m1/s1
• InChIKey: OOMBYXBTLUCTCM-DNQXCXABSA-N
• SMILES:
  CACTVS 3.385: CCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO
  OpenEye OEToolkits 2.0.6: CCCc1ccc(cc1C2CC2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO
  CACTVS 3.385: CCCc1ccc(cc1[CH]2C[CH]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO
  OpenEye OEToolkits 2.0.6: CCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO
• Formula: C25 H27 N O3 S
• Name: 2-[4-[4-propyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
• PDB chain: 6j81 Chain A Residue 600

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6j81 Natural ligand-nonmimetic inhibitors of the lipid-transfer protein CERT
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): T448 H469 Y553 V571 E575 Y576
• Binding residue (residue number reindexed from 1): T85 H106 Y181 V199 E203 Y204
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=6.29,Kd=0.51uM

Gene Ontology

Molecular Function

• GO:0008289 lipid binding

External links

• PDB: RCSB:6j81, PDBe:6j81, PDBj:6j81
• PDBsum: 6j81
• UniProt: Q9Y5P4|CERT_HUMAN Ceramide transfer protein (Gene Name=CERT1)