Structure of PDB 7m72 Chain C Binding Site BS01

Receptor Information

>7m72 Chain C (length=204) Species: 10090 (Mus musculus)

TQVEQSPQSLVVRQGENSVLQCNYSVTPDNHLRWFKQDTGKGLVSLTVLV
DQKDKTSNGRYSATLDKDAKHSTLHITATLLDDTATYICVVGDRGSALGR
LHFGAGTQLIVIPDIQNPDPAVYQLRDSKSSDKSVCLFTDFDSQTNVSQS
KDSDVYITDKCVLDMRSMDFKSNSAVAWSNKSDFACANAFNNSIIPEDTF
FPSP

Ligand information

• Ligand ID: QOD
• InChI: InChI=1S/C40H79NO9/c1-4-5-6-7-8-9-10-11-14-17-20-23-26-32(43)28-36(45)41-33(30-49-40-39(48)38(47)37(46)35(29-42)50-40)34(44)27-24-21-18-15-12-13-16-19-22-25-31(2)3/h31-35,37-40,42-44,46-48H,4-30H2,1-3H3,(H,41,45)/t32-,33+,34-,35-,37+,38+,39-,40+/m1/s1
• InChIKey: OXDHWVALGDXDDK-OGMOURDSSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCCCCCCCCCCCCC[C@H](CC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCC(C)C)O)O
  CACTVS 3.385: CCCCCCCCCCCCCC[CH](O)CC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)CCCCCCCCCCCC(C)C
  CACTVS 3.385: CCCCCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCC(C)C
  ACDLabs 12.01: C(C(NC(=O)CC(CCCCCCCCCCCCCC)O)C(CCCCCCCCCCCC(C)C)O)OC1OC(C(C(C1O)O)O)CO
  OpenEye OEToolkits 2.0.7: CCCCCCCCCCCCCCC(CC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CCCCCCCCCCCC(C)C)O)O
• Formula: C40 H79 N O9
• Name: (3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxy-15-methylhexadecan-2-yl]-3-hydroxyheptadecanamide
• PDB chain: 7m72 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7m72 Host immunomodulatory lipids created by symbionts from dietary amino acids.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): P28 N30 R95
• Binding residue (residue number reindexed from 1): P28 N30 R94
• Annotation score: 1

External links

• PDB: RCSB:7m72, PDBe:7m72, PDBj:7m72
• PDBsum: 7m72
• PubMed: 34759313
• UniProt: K7N5N2