Structure of PDB 4y4f Chain C Binding Site BS01

Receptor Information
>4y4f Chain C (length=202) Species: 9606,10090 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQVEQSPQSLVVRQGENCVLQCNYSVTPDNHLRWFKQDTGKGLVSLTVLV
DQKDKTSNGRYSATLDKDAKHSTLHITATLLDDTATYICVVGDRGSALGR
LHFGAGTQLIVIPDIQNPDPAVYQLRDSKSSDKSVCLFTDFDSQTNVSQS
KDSDVYITDKCVLDMRSMDFKSNSAVAWSNKDFACANAFNNSIIPEDTFF
PS
Ligand information
Ligand ID49M
InChIInChI=1S/C54H105NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-50(58)55-46(43-44-48-52(60)54(62)53(61)49(45-56)63-48)51(59)47(57)41-39-37-35-33-31-16-14-12-10-8-6-4-2/h43-44,46-49,51-54,56-57,59-62H,3-42,45H2,1-2H3,(H,55,58)/b44-43+/t46-,47+,48+,49+,51-,52-,53-,54+/m0/s1
InChIKeyCSICITALHNIXPU-MSSILZRDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](/C=C/[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
ACDLabs 12.01O=C(NC(/C=C/C1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](C=C[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](/C=C/[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C=CC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCCCCCCCC)O)O
FormulaC54 H105 N O8
Name(1R)-1,5-anhydro-1-[(1E,3S,4S,5R)-4,5-dihydroxy-3-(nonacosanoylamino)nonadec-1-en-1-yl]-D-galactitol;
GCK127
ChEMBL
DrugBank
ZINCZINC000096095541
PDB chain4y4f Chain A Residue 504 [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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PDB4y4f Structural modifications of alphaGalCer in both lipid and carbohydrate moiety influence activation of murine and human iNKT cells
Resolution3.19 Å
Binding residue
(original residue number in PDB)		P29 N31 R95
Binding residue
(residue number reindexed from 1)		P28 N30 R94
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003674 molecular_function
Biological Process
GO:0008150 biological_process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4y4f, PDBe:4y4f, PDBj:4y4f
PDBsum4y4f
PubMed
UniProtA0A0B4J1J9;
P01848|TRAC_HUMAN T cell receptor alpha chain constant (Gene Name=TRAC)

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