Structure of PDB 3sda Chain C Binding Site BS01

Receptor Information

>3sda Chain C (length=196) Species: 10090 (Mus musculus)

TQVEQSPQSLVVRQGENSVLQCNYSVTPDNHLRWFKQDTGKGLVSLTVLV
DQKDKTSNGRYSATLDKDAKHSTLHITATLLDDTATYICVVGDRGSALGR
LHFGAGTQLIVIPDIQNPDPAVYQLRDSKSSDKSVCLFTDFDSQTNVSQS
KDSDVYITDKCVLDMRSMDFKSNSAVAWSACANAFNNSIIPEDTFF

Ligand information

• Ligand ID: GCY
• InChI: InChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,41-43,45-48,50-51,53-55H,3-34,36,38-40H2,1-2H3,(H,49,52)/b37-35+/t41-,42+,43+,45-,46-,47+,48+/m0/s1
• InChIKey: POQRWMRXUOPCLD-HIIAJUEOSA-N
• SMILES:
  OpenEye OEToolkits 1.7.2: CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCCCCCCCCCCC)O
  CACTVS 3.370: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC
  ACDLabs 12.01: O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCC
  CACTVS 3.370: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)C=CCCCCCCCCCCCCC
  OpenEye OEToolkits 1.7.2: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](C=CCCCCCCCCCCCCC)O
• Formula: C48 H93 N O8
• Name: N-[(2S,3R)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]tetracosanamide;
  beta-Galactosylceramide, Ceramide beta-D-galactoside
• ZINC: ZINC000085551900
• PDB chain: 3sda Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3sda Recognition of beta-linked self glycolipids mediated by natural killer T cell antigen receptors
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): P28 N30
• Binding residue (residue number reindexed from 1): P28 N30
• Annotation score: 1

External links

• PDB: RCSB:3sda, PDBe:3sda, PDBj:3sda
• PDBsum: 3sda
• PubMed: 21804559
• UniProt: P01848|TRAC_HUMAN T cell receptor alpha chain constant (Gene Name=TRAC)