Structure of PDB 3qux Chain C Binding Site BS01

Receptor Information

>3qux Chain C (length=203) Species: 10090 (Mus musculus)

TQVEQSPQSLVVRQGENCVLQCNYSVTPDNHLRWFKQDTGKGLVSLTVLV
DQKDKTSNGRYSATLDKDAKHSTLHITATLLDDTATYICVVGDRGSALGR
LHFGAGTQLIVIPDIQNPDPAVYQLRDSKSSDKSVCLFTDFDSQTNVSQS
KDSDVYITDKCVLDMRSMDFKSNSAVAWSNKSDFACANAFNNSIIPEDTF
FPS

Ligand information

• Ligand ID: QUX
• InChI: InChI=1S/C51H101NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-47(55)52-43(40-41-45-49(57)51(59)50(58)46(42-53)60-45)48(56)44(54)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h43-46,48-51,53-54,56-59H,3-42H2,1-2H3,(H,52,55)/t43-,44+,45+,46+,48-,49-,50-,51+/m0/s1
• InChIKey: BNYLLEHBKIGJHB-XHSUSRKPSA-N
• SMILES:
  CACTVS 3.370: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CC[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC
  OpenEye OEToolkits 1.7.0: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
  CACTVS 3.370: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
  OpenEye OEToolkits 1.7.0: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCCCCCCCC)O)O
• Formula: C51 H101 N O8
• Name: N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide
• ChEMBL: CHEMBL450129
• ZINC: ZINC000087530705
• PDB chain: 3qux Chain A Residue 286

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3qux Galactose-modified iNKT cell agonists stabilized by an induced fit of CD1d prevent tumour metastasis.
• Resolution: 2.91 Å
• Binding residue (original residue number in PDB): P28 N30 R95
• Binding residue (residue number reindexed from 1): P28 N30 R94
• Annotation score: 1

External links

• PDB: RCSB:3qux, PDBe:3qux, PDBj:3qux
• PDBsum: 3qux
• PubMed: 21552205
• UniProt: P01848|TRAC_HUMAN T cell receptor alpha chain constant (Gene Name=TRAC)