Structure of PDB 3h3r Chain A Binding Site BS01

Receptor Information
>3h3r Chain A (length=236) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTHRFVQKVEEMVQNHMTYSLQDVGGDANWQLVVEEGEMKVYRREVEENG
IVLDPLKATHAVKGVTGHEVCNYFWNVDVRNDWETTIENFHVVETLADNA
IIIYQTHKRVWPASQRDVLYLSVIRKIPALTENDPETWIVCNFSVDHDSA
PLNNRCVRAKINVAMICQTLVSPPEGNQEISRDNILCKITYVANVNPGGW
APASVLRAVAKREYPKFLKRFTSYVQEKTAGKPILF
Ligand information
Ligand ID14H
InChIInChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-15-18-24(28)25-22(20-26)19-23(27)21-16-13-12-14-17-21/h12-14,16-17,22-23,26-27H,2-11,15,18-20H2,1H3,(H,25,28)/t22-,23-/m1/s1
InChIKeyMWVNSXPNTJYJDR-DHIUTWEWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCCCCC(=O)N[CH](CO)C[CH](O)c1ccccc1
CACTVS 3.341CCCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCC(=O)NC(CC(c1ccccc1)O)CO
ACDLabs 10.04O=C(NC(CC(O)c1ccccc1)CO)CCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCC(=O)N[C@H](C[C@H](c1ccccc1)O)CO
FormulaC24 H41 N O3
NameN-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]tetradecanamide
ChEMBLCHEMBL123985
DrugBank
ZINCZINC000043362162
PDB chain3h3r 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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PDB3h3r Crystal structures of the CERT START domain with inhibitors provide insights into the mechanism of ceramide transfer.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		F436 R442 E446 H469 W473 Y482 N504 A521 V525 Y553 Y576 F579
Binding residue
(residue number reindexed from 1)		F74 R80 E84 H107 W111 Y120 N142 A159 V163 Y191 Y214 F217
Annotation score2
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:3h3r, PDBe:3h3r, PDBj:3h3r
PDBsum3h3r
PubMed20036255
UniProtQ9Y5P4|CERT_HUMAN Ceramide transfer protein (Gene Name=CERT1)

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