Structure of PDB 3vwk Chain C Binding Site BS01

Receptor Information

>3vwk Chain C (length=194) Species: 9606 (Homo sapiens)

QVEQSPQSLIILEGKNCTLQCNYTVSPFSNLRWYKQDTGRGPVSLTIMTF
SENTKSNGRYTATLDADTKQSSLHITASQLSDSASYICVVSDRGSTLGRL
YFGRGTQLTVWPDIQNPDPAVYQLRDSSVCLFTDFDSQTNVSQSDSDVYI
TDKCVLDMRSMDFKSNSAVAWSNKSDFACANAFNNSIIPEDTFF

Ligand information

• Ligand ID: 4GH
• InChI: InChI=1S/C50H99NO7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(55)51-45(43-57-50-49(56)47(54)41-44(42-52)58-50)46(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h44-47,49-50,52-54,56H,3-43H2,1-2H3,(H,51,55)/t44-,45-,46+,47-,49+,50-/m0/s1
• InChIKey: SBJWEMJDCMAIOT-AHRAGLCISA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(CC(O1)CO)O)O)C(CCCCCCCCCCCCCCC)O
  CACTVS 3.370: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)C[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
  ACDLabs 12.01: O=C(NC(COC1OC(CC(O)C1O)CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC
  OpenEye OEToolkits 1.7.0: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H](C[C@H](O1)CO)O)O)[C@@H](CCCCCCCCCCCCCCC)O
  CACTVS 3.370: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)C[CH](O)[CH]1O)[CH](O)CCCCCCCCCCCCCCC
• Formula: C50 H99 N O7
• Name: N-{(2S,3R)-1-[(4-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide
• ChEMBL: CHEMBL555840
• ZINC: ZINC000087528267
• PDB chain: 3vwk Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3vwk Human and mouse type I natural killer T cell antigen receptors exhibit different fine specificities for CD1d-antigen complex
• Resolution: 2.935 Å
• Binding residue (original residue number in PDB): R95 G96
• Binding residue (residue number reindexed from 1): R93 G94
• Annotation score: 1

External links

• PDB: RCSB:3vwk, PDBe:3vwk, PDBj:3vwk
• PDBsum: 3vwk
• PubMed: 22995911