Structure of PDB 6iez Chain A Binding Site BS01

Receptor Information
>6iez Chain A (length=229) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
THRFVQKVEEMVQNHMTYSLQDVGGDANWQLVVEEGEMKVYRREVEENGI
VLDPLKATHAVKGVTGHEVCNYFWNVDVRNDWETTIENFHVVETLADNAI
IIYQTHKRVWPASQRDVLYLSVIRKIPALTENDPETWIVCNFSVDHDSAP
LNNRCVRAKINVAMICQTLVSEISRDNILCKITYVANVNPGGWAPASVLR
AVAKREYPKFLKRFTSYVQEKTAGKPILF
Ligand information
Ligand IDA50
InChIInChI=1S/C26H31NO3S/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/h5-6,8-10,12-13,15-17,20,28H,2-4,7,11,14,18-19H2,1H3
InChIKeyXVDZECBAHSYSPZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCc1ccc(cc1CCc2ccccn2)c3ccc(cc3)S(=O)(=O)CCO
CACTVS 3.385CCCCCc1ccc(cc1CCc2ccccn2)c3ccc(cc3)[S](=O)(=O)CCO
ACDLabs 12.01c3c(S(CCO)(=O)=O)ccc(c2cc(CCc1ccccn1)c(cc2)CCCCC)c3
FormulaC26 H31 N O3 S
Name2-({4'-pentyl-3'-[2-(pyridin-2-yl)ethyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol
ChEMBL
DrugBank
ZINC
PDB chain6iez Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6iez Natural ligand-nonmimetic inhibitors of the lipid-transfer protein CERT
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F436 E446 H469 V472 V525 Y553 V557 V571 E575 Y576
Binding residue
(residue number reindexed from 1)		F73 E83 H106 V109 V162 Y184 V188 V202 E206 Y207
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.52,Kd=0.3uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:6iez, PDBe:6iez, PDBj:6iez
PDBsum6iez
PubMed
UniProtQ9Y5P4|CERT_HUMAN Ceramide transfer protein (Gene Name=CERT1)

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