Structure of PDB 3tvm Chain C Binding Site BS01

Receptor Information
>3tvm Chain C (length=200) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQVEQSPQSLVVRQGENCVLQCNYSVTPDNHLRWFKQDTGKGLVSLTVLV
DQKDKTSNGRYSATLDKDAKHSTLHITATLLDDTATYICVVGDRGSALGR
LHFGAGTQLIVIPDIQNPDPAVYQLRDSKSSDKSVCLFTDFDSQTNVSDS
DVYITDKCVLDMRSMDFKSNSAVAWSNKSDFACANAFNNSIIPEDTFFPS
Ligand information
Ligand ID07P
InChIInChI=1S/C55H107NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-34-38-42-51(59)56-48(45-63-55-54(62)53(61)52(60)50(44-57)64-55)49(58)41-37-33-30-32-36-40-47-43-46(47)39-35-31-28-12-10-8-6-4-2/h46-50,52-55,57-58,60-62H,3-45H2,1-2H3,(H,56,59)/t46-,47-,48+,49-,50-,52+,53+,54-,55+/m1/s1
InChIKeyBCHXWZQXEKOXKQ-IYKQKVLOSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)CCCCCCC[CH]2C[CH]2CCCCCCCCCC
OpenEye OEToolkits 1.7.2CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CCCCCCCC2CC2CCCCCCCCCC)O
CACTVS 3.370CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCC[C@@H]2C[C@H]2CCCCCCCCCC
OpenEye OEToolkits 1.7.2CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCC[C@@H]2C[C@H]2CCCCCCCCCC)O
ACDLabs 12.01O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)CCCCCCCC2CC2CCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC
FormulaC55 H107 N O8
NameN-[(2S,3R)-10-[(1R,2R)-2-decylcyclopropyl]-1-(alpha-D-galactopyranosyloxy)-3-hydroxydecan-2-yl]hexacosanamide;
SMC124
ChEMBL
DrugBank
ZINCZINC000096095292
PDB chain3tvm Chain A Residue 286 [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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PDB3tvm Glycolipids that Elicit IFN-gama-Biased Responses from Natural Killer T Cells
Resolution2.8 Å
Binding residue
(original residue number in PDB)		P28 N30 R95
Binding residue
(residue number reindexed from 1)		P28 N30 R94
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3tvm, PDBe:3tvm, PDBj:3tvm
PDBsum3tvm
PubMed22195564
UniProtP01848|TRAC_HUMAN T cell receptor alpha chain constant (Gene Name=TRAC)

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