Structure of PDB 4irs Chain C Binding Site BS01

Receptor Information
>4irs Chain C (length=202) Species: 10090 (Mus musculus) [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 ID1LA
InChIInChI=1S/C56H103N3O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-50(61)59-47(51(62)48(60)38-36-34-32-30-28-16-14-12-10-8-6-4-2)44-67-55-54(65)53(64)52(63)49(69-55)45-68-56(66)58-46-40-42-57-43-41-46/h40-43,47-49,51-55,60,62-65H,3-39,44-45H2,1-2H3,(H,59,61)(H,57,58,66)/t47-,48+,49+,51-,52-,53-,54+,55-/m0/s1
InChIKeyGONJMTFPPNECAU-VEDNRHISSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)Nc2ccncc2)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)COC(=O)Nc2ccncc2)O)O)O)C(C(CCCCCCCCCCCCCC)O)O
CACTVS 3.370CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)Nc2ccncc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
CACTVS 3.370CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](COC(=O)Nc2ccncc2)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC
ACDLabs 12.01O=C(OCC1OC(OCC(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C(O)C(O)CCCCCCCCCCCCCC)C(O)C(O)C1O)Nc2ccncc2
FormulaC56 H103 N3 O10
NameN-[(2S,3S,4R)-3,4-dihydroxy-1-{[6-O-(pyridin-4-ylcarbamoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
ChEMBLCHEMBL3589099
DrugBank
ZINCZINC000096095456
PDB chain4irs Chain A Residue 307 [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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PDB4irs Enhanced TCR footprint by a novel glycolipid increases NKT-dependent tumor protection.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		P28 N30 Q52 R94
Binding residue
(residue number reindexed from 1)		P28 N30 Q52 R94
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4irs, PDBe:4irs, PDBj:4irs
PDBsum4irs
PubMed23960235
UniProtP01848|TRAC_HUMAN T cell receptor alpha chain constant (Gene Name=TRAC)

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