Structure of PDB 4y16 Chain C Binding Site BS01

Receptor Information
>4y16 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 ID48G
InChIInChI=1S/C61H106N2O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-46-55(65)62-52(56(66)53(64)45-36-34-32-30-28-16-14-12-10-8-6-4-2)47-71-60-59(69)58(68)57(67)54(73-60)48-72-61(70)63-51-44-40-42-49-41-38-39-43-50(49)51/h38-44,52-54,56-60,64,66-69H,3-37,45-48H2,1-2H3,(H,62,65)(H,63,70)/t52-,53+,54+,56-,57-,58-,59+,60-/m0/s1
InChIKeyFWXGYYGDUQYCLV-DBQLOCGYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)Nc2cccc3c2cccc3)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
CACTVS 3.385CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](COC(=O)Nc2cccc3ccccc23)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)Nc2cccc3ccccc23)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)COC(=O)Nc2cccc3c2cccc3)O)O)O)C(C(CCCCCCCCCCCCCC)O)O
ACDLabs 12.01O=C(OCC1OC(OCC(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C(O)C(O)CCCCCCCCCCCCCC)C(O)C(O)C1O)Nc3c2ccccc2ccc3
FormulaC61 H106 N2 O10
NameN-[(2S,3S,4R)-3,4-dihydroxy-1-{[6-O-(naphthalen-1-ylcarbamoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
ChEMBLCHEMBL3589098
DrugBank
ZINC
PDB chain4y16 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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PDB4y16 Lipid and Carbohydrate Modifications of alpha-Galactosylceramide Differently Influence Mouse and Human Type I Natural Killer T Cell Activation.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		P28 N30 R94 G95
Binding residue
(residue number reindexed from 1)		P28 N30 R94 G95
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.43,Kd=37.1nM
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:4y16, PDBe:4y16, PDBj:4y16
PDBsum4y16
PubMed26018083
UniProtA0A0B4J1J9;
P01848|TRAC_HUMAN T cell receptor alpha chain constant (Gene Name=TRAC)

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