Structure of PDB 3ta3 Chain C Binding Site BS01

Receptor Information

>3ta3 Chain C (length=202) Species: 10090 (Mus musculus)

TQVEQSPQSLVVRQGENCVLQCNYSVTPDNHLRWFKQDTGKGLVSLTVLV
DQKDKTSNGRYSATLDKDAKHSTLHITATLLDDTATYICVVGDRGSALGR
LHFGAGTQLIVIPDIQNPDPAVYQLRDSKSSDKSVCLFTDFDSQTNVSQS
KDSDVYITDKCVLDMRSMDFKSNSAVAWSNKDFACANAFNNSIIPEDTFF
PS

Ligand information

• Ligand ID: 3TF
• InChI: InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,36-37,40-44,47-49H,3-12,14,16-35H2,1-2H3/b15-13-/t36-,37-,40-,41+,42-,43+/m1/s1
• InChIKey: FJAAFGBZVPKOCR-HBHGLPGMSA-N
• SMILES:
  OpenEye OEToolkits 1.7.2: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCC/C=C\CCCCCC
  OpenEye OEToolkits 1.7.2: CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCCCC=CCCCCCC
  CACTVS 3.370: CCCCCCCCCCCCCCCC(=O)OC[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCC=CCCCCCC
  CACTVS 3.370: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCC\C=C/CCCCCC
  ACDLabs 12.01: O=C(OCC(OC(=O)CCCCCCCCC\C=C/CCCCCC)COC1OC(C(O)C(O)C1O)CO)CCCCCCCCCCCCCCC
• Formula: C43 H80 O10
• Name: (2S)-1-(alpha-D-glucopyranosyloxy)-3-(hexadecanoyloxy)propan-2-yl (11Z)-octadec-11-enoate
• ZINC: ZINC000087529965
• PDB chain: 3ta3 Chain A Residue 286

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ta3 Unique Interplay between Sugar and Lipid in Determining the Antigenic Potency of Bacterial Antigens for NKT Cells.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): P28 R95
• Binding residue (residue number reindexed from 1): P28 R94
• Annotation score: 1

External links

• PDB: RCSB:3ta3, PDBe:3ta3, PDBj:3ta3
• PDBsum: 3ta3
• PubMed: 22069376