Structure of PDB 4x6c Chain A Binding Site BS01

Receptor Information

>4x6c Chain A (length=263) Species: 9606 (Homo sapiens)

PLSFHVIWIANLVSGWLSDLQTHTWDSNSSTIVFLWPWSRGNFSNEEWKE
LETLFRIRTIRSFEGIRRYAHELQFEYPFEIQVTGGCELHSGKVSGSFLQ
LAYQGSDFVSFQNNSWLPYPVAGNMAKHFCKVLNQNQHENDITHNLLSDT
CPRFILGLLDAGKAHLQRQVKPEAWLSHGPSPGPGHLQLVCHVSGFYPKP
VWVMWMRGEQEQQGTQRGDILPSADGTWYLRATLEVAAGEAADLSCRVKH
SSLEGQDIVLYWE

Ligand information

• Ligand ID: 42H
• 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-PTGWMXDISA-O
• SMILES:
  CACTVS 3.385: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OCC[N+](C)(C)C
  OpenEye OEToolkits 1.9.2: CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O
  OpenEye OEToolkits 1.9.2: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=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 3.385: CCCCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OCC[N+](C)(C)C
• Formula: C26 H53 N O7 P
• Name: (4R,7R,18Z)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide
• ZINC: ZINC000008218951
• PDB chain: 4x6c Chain A Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4x6c alpha beta T cell antigen receptor recognition of CD1a presenting self lipid ligands.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): H38 R73 S77 G80 T158 L162 F169
• Binding residue (residue number reindexed from 1): H23 R58 S62 G65 T143 L147 F154
• Annotation score: 1

External links

• PDB: RCSB:4x6c, PDBe:4x6c, PDBj:4x6c
• PDBsum: 4x6c
• PubMed: 25642819
• UniProt: P06126|CD1A_HUMAN T-cell surface glycoprotein CD1a (Gene Name=CD1A)