Structure of PDB 8vqy Chain D Binding Site BS02

Receptor Information

>8vqy Chain D (length=338) Species: 9606 (Homo sapiens)

DNTTVFTRILDRLLDGYDNRLRPGLGERVTEVKTDIFVTSFGPVSDHDME
YTIDVFFRQSWKDERLKFKGPMTVLRLNNLMASKIWTPDTFFHNGKKSVA
HNMTMPNKLLRITEDGTLLYTMRLTVRAECPMHLEDFPMDAHACPLKFGS
YAYTRAEVVYEWTREPARSVVVAEDGSRLNQYDLLGQTVDSGIVQSSTGE
YVVMTTHFHLKRKIGYFVIQTYLPCIMTVILSQVSFWLNRESVPARTVFG
VTTVLTMTTLSISARNSLPKVAYATAMDWFIAVCYAFVFSALIEFATVNY
FTKSQPARAAKIDRLSRIAFPLLFGIFNLVYWATYLNR

Ligand information

• Ligand ID: Q3G
• InChI: InChI=1S/C40H78NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h36-37H,3-35,41H2,1-2H3,(H,44,45)(H,46,47)/t36-,37+/m0/s1
• InChIKey: WZFUPCSEUKNOBF-PQQNNWGCSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC
  CACTVS 3.385: CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC
  ACDLabs 12.01: C(CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(O)=O)N)OC(=O)CCCCCCCCCCCCCCC
  OpenEye OEToolkits 2.0.7: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC
  CACTVS 3.385: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC
• Formula: C40 H78 N O10 P
• Name: O-[(R)-[(2S)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl]-D-serine
• PDB chain: 8vqy Chain D Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8vqy Structural insights into GABA A receptor potentiation by Quaalude.
• Resolution: 2.82 Å
• Binding residue (original residue number in PDB): F296 F298 S299 E303 R317 I321 S325 A328 F329 L332
• Binding residue (residue number reindexed from 1): F287 F289 S290 E294 R308 I312 S316 A319 F320 L323
• Annotation score: 1

External links

• PDB: RCSB:8vqy, PDBe:8vqy, PDBj:8vqy
• PDBsum: 8vqy
• PubMed: 38898000
• UniProt: P14867|GBRA1_HUMAN Gamma-aminobutyric acid receptor subunit alpha-1 (Gene Name=GABRA1)