Structure of PDB 3u0p Chain C Binding Site BS01

Receptor Information

>3u0p Chain C (length=274) Species: 9606 (Homo sapiens)

RLFPLRCLQISSFANSSWTRTDGLAWLGELQTHSWSQDSDTVRSLKPWSQ
GTFSDQQWETLQHIFRVYRSSFTRDVKEFAKMLRLSYPLELQVSAGCEVH
PGQASNNFFHVAFQGKDILSFQGTSWEPTQEAPLWVNLAIQVLNQDKWTR
ETVQWLLQGTCPQFVSGLLESGKSELKKQVKPKAWLSRGPSPGPGRLLLV
CHVSGFYPKPVWVKWMRGEQEQQGTQPGDILPNADETWYLRATLDVVAGE
AAGLSCRVKHSSLEGQDIVLYWHH

Ligand information

• Ligand ID: LSC
• InChI: InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12+/t25-/m1/s1
• InChIKey: YAMUFBLWGFFICM-ZOGNMOHXSA-O
• SMILES:
  CACTVS 3.370: CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OCC[N+](C)(C)C
  OpenEye OEToolkits 1.7.2: CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O
  OpenEye OEToolkits 1.7.2: CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)O
  ACDLabs 12.01: O=C(OCC(O)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC/C=C/CCCCCCCC
  CACTVS 3.370: CCCCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OCC[N+](C)(C)C
• Formula: C26 H53 N O7 P
• Name: (4R,7R,18E)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide
• ZINC: ZINC000062234213
• PDB chain: 3u0p Chain C Residue 304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3u0p Lysophospholipid presentation by CD1d and recognition by a human Natural Killer T-cell receptor.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): Y73 S76 L96 W131 W153 T154 V158
• Binding residue (residue number reindexed from 1): Y68 S71 L91 W126 W148 T149 V153
• Annotation score: 1

External links

• PDB: RCSB:3u0p, PDBe:3u0p, PDBj:3u0p
• PDBsum: 3u0p
• PubMed: 22395072
• UniProt: P15813|CD1D_HUMAN Antigen-presenting glycoprotein CD1d (Gene Name=CD1D)