Structure of PDB 3bib Chain X Binding Site BS01

Receptor Information

>3bib Chain X (length=109) Species: 10090 (Mus musculus)

DTIIGFLGQPVTLPCHYLSWSQSRNSMCWGKGSCPNSKCNAELLRTDGTR
IISRKSTKYTLLGKVQFGEVSLTISNTNRGDSGVYCCRIEVPGWFNDVKK
NVRLELRRA

Ligand information

• Ligand ID: PSF
• InChI: InChI=1S/C18H34NO10P/c1-3-5-7-9-16(20)26-11-14(29-17(21)10-8-6-4-2)12-27-30(24,25)28-13-15(19)18(22)23/h14-15H,3-13,19H2,1-2H3,(H,22,23)(H,24,25)/t14-,15+/m1/s1
• InChIKey: MIQYPPGTNIFAPO-CABCVRRESA-N
• SMILES:
  CACTVS 3.341: CCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCC
  OpenEye OEToolkits 1.5.0: CCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCC
  CACTVS 3.341: CCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCC
  OpenEye OEToolkits 1.5.0: CCCCCC(=O)OCC(CO[P@@](=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCC
  ACDLabs 10.04: O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCC)CCCCC
• Formula: C18 H34 N O10 P
• Name: 1,2-DICAPROYL-SN-PHOSPHATIDYL-L-SERINE;
  PHOSPHATIDYLSERINE
• PDB chain: 3bib Chain X Residue 118

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3bib Structures of T Cell Immunoglobulin Mucin Protein 4 Show a Metal-Ion-Dependent Ligand Binding Site where Phosphatidylserine Binds.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): N39 S40 K41 R91 E93 F98 N99 D100
• Binding residue (residue number reindexed from 1): N36 S37 K38 R88 E90 F95 N96 D97
• Annotation score: 1
• Binding affinity: MOAD: ic50=4mM

External links

• PDB: RCSB:3bib, PDBe:3bib, PDBj:3bib
• PDBsum: 3bib
• PubMed: 18083575
• UniProt: Q6U7R4|TIMD4_MOUSE T-cell immunoglobulin and mucin domain-containing protein 4 (Gene Name=Timd4)