Structure of PDB 4y4k Chain C Binding Site BS01

Receptor Information
>4y4k 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 ID49Y
InChIInChI=1S/C46H87NO9/c1-3-5-7-9-11-13-14-15-16-18-23-27-31-39(49)42(51)38(35-55-46-45(54)44(53)43(52)40(34-48)56-46)47-41(50)32-28-24-20-19-22-26-30-37-33-36(37)29-25-21-17-12-10-8-6-4-2/h20,24,36-40,42-46,48-49,51-54H,3-19,21-23,25-35H2,1-2H3,(H,47,50)/b24-20-/t36-,37-,38+,39+,40-,42+,43+,44+,45-,46+/m1/s1
InChIKeyMUTIAULHGSSWRA-AHDGLNOFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCC=CCCCCC2CC2CCCCCCCCCC)O)O
CACTVS 3.385CCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CC\C=C/CCCC[C@@H]2C[C@H]2CCCCCCCCCC
ACDLabs 12.01O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CC\C=C/CCCCC2CC2CCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCC=CCCCC[CH]2C[CH]2CCCCCCCCCC
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCC[C@@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CC/C=C\CCCC[C@@H]2C[C@H]2CCCCCCCCCC)O)O
FormulaC46 H87 N O9
Name(4Z)-9-[(1R,2R)-2-decylcyclopropyl]-N-[(2S,3S,4S)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]non-4-enamide
ChEMBL
DrugBank
ZINCZINC000263620766
PDB chain4y4k Chain A Residue 306 [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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PDB4y4k Structural modifications of alphaGalCer in both lipid and carbohydrate moiety influence activation of murine and human iNKT cells
Resolution2.9 Å
Binding residue
(original residue number in PDB)		P28 N30 R94
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:4y4k, PDBe:4y4k, PDBj:4y4k
PDBsum4y4k
PubMed
UniProtA0A0B4J1J9;
P01848|TRAC_HUMAN T cell receptor alpha chain constant (Gene Name=TRAC)

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