Structure of PDB 3s0i Chain A Binding Site BS01

Receptor Information
>3s0i Chain A (length=201) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLKPLPADKQIETGPFLEAVSHLPPFFDCLGSPVFTPIKAVISGNITKIK
AVYDTNPAKFRTLQNILEVEKEMYGAEWPKVGATLALMWLKRGLRFIQVF
LQSICDGERDENHPNLIRVNATKAYEMALKKYHGWIVQKIFQAALYAAPY
KSDFLKALSKGNVTEEECLEKIRLFLVNYTATIDVIYEMYTQMNAELNYK
V
Ligand information
Ligand IDCIS
InChIInChI=1S/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b18-17-,37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1
InChIKeyZZQWQNAZXFNSEP-JCOQVFCVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCC\C=C\[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)O
CACTVS 3.341CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
ACDLabs 10.04O=S(=O)(O)OC1C(O)C(OC(OCC(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)C(O)/C=C/CCCCCCCCCCCCC)C1O)CO
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O
CACTVS 3.341CCCCCCCCCCCCCC=C[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
FormulaC48 H91 N O11 S
Name(15Z)-N-((1S,2R,3E)-2-HYDROXY-1-{[(3-O-SULFO-BETA-D-GALACTOPYRANOSYL)OXY]METHYL}HEPTADEC-3-ENYL)TETRACOS-15-ENAMIDE;
(2S,3R,4E)-N-NERVONIC-1-[BETA-D-(3-SULFATE)-GALACTOPYRANOSYL]-2-AMINO-OCTADECENE-3-OL;
CIS-TETRACOSENOYL SULFATIDE
ChEMBL
DrugBankDB04661
ZINCZINC000096006127
PDB chain3s0i Chain A Residue 301 [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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PDB3s0i Enhanced selectivity for sulfatide by engineered human glycolipid transfer protein.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		F34 L37 I45 N52 A93 W96 F103 H140 Y187 Y207
Binding residue
(residue number reindexed from 1)		F27 L30 I38 N45 A86 W89 F96 H133 Y179 Y199
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008289 lipid binding
GO:0017089 glycolipid transfer activity
GO:0042802 identical protein binding
GO:0051861 glycolipid binding
GO:0120013 lipid transfer activity
GO:1902387 ceramide 1-phosphate binding
GO:1902388 ceramide 1-phosphate transfer activity
Biological Process
GO:0006869 lipid transport
GO:0035627 ceramide transport
GO:0035902 response to immobilization stress
GO:0046836 glycolipid transport
GO:0120009 intermembrane lipid transfer
GO:1902389 ceramide 1-phosphate transport
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3s0i, PDBe:3s0i, PDBj:3s0i
PDBsum3s0i
PubMed22078563
UniProtQ9NZD2|GLTP_HUMAN Glycolipid transfer protein (Gene Name=GLTP)

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