Structure of PDB 3h3t Chain B Binding Site BS01

Receptor Information
>3h3t Chain B (length=234) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HRFVQKVEEMVQNHMTYSLQDVGGDANWQLVVEEGEMKVYRREVEENGIV
LDPLKATHAVKGVTGHEVCNYFWNVDVRNDWETTIENFHVVETLADNAII
IYQTHKRVWPASQRDVLYLSVIRKIPALTENDPETWIVCNFSVDHDSAPL
NNRCVRAKINVAMICQTLVSPPEGNQEISRDNILCKITYVANVNPGGWAP
ASVLRAVAKREYPKFLKRFTSYVQEKTAGKPILF
Ligand information
Ligand ID16H
InChIInChI=1S/C26H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(30)27-24(22-28)21-25(29)23-18-15-14-16-19-23/h14-16,18-19,24-25,28-29H,2-13,17,20-22H2,1H3,(H,27,30)/t24-,25-/m1/s1
InChIKeyBDMBWENRFFKJON-JWQCQUIFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)NC(CC(c1ccccc1)O)CO
ACDLabs 10.04O=C(NC(CC(O)c1ccccc1)CO)CCCCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)N[C@H](C[C@H](c1ccccc1)O)CO
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)N[CH](CO)C[CH](O)c1ccccc1
FormulaC26 H45 N O3
NameN-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]hexadecanamide
ChEMBLCHEMBL122784
DrugBank
ZINCZINC000043362096
PDB chain3h3t Chain B 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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PDB3h3t Crystal structures of the CERT START domain with inhibitors provide insights into the mechanism of ceramide transfer.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R442 E446 H469 N504 V525 Y553 Y576 F579
Binding residue
(residue number reindexed from 1)		R78 E82 H105 N140 V161 Y189 Y212 F215
Annotation score2
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:3h3t, PDBe:3h3t, PDBj:3h3t
PDBsum3h3t
PubMed20036255
UniProtQ9Y5P4|CERT_HUMAN Ceramide transfer protein (Gene Name=CERT1)

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