Structure of PDB 8rhg Chain A Binding Site BS02

Receptor Information

>8rhg Chain A (length=330) Species: 9606 (Homo sapiens)

QLLRIDDHDFSMRPGFGGPAIPVGVDVQVESLDSISEVDMDFTMTLYLRH
YWKDERLSFPSTNNLSMTFDGRLVKKIWVPDMFFVHSKRSFIHDTTTDNV
MLRVQPDGKVLYSLRVTVTAMCNMDFSRFPLDTQTCSLEIESYAYTEDDL
MLYWKKGNDSLKTDERISLSQFLIQEFHTTTKLAFYSSTGWYNRLYINFT
LRRHIFFFLLQTYFPATLMVMLSWVSFWIDRRAVPARVPLGITTVLTMST
IITGVNASMPRVSYIKAVDIYLWVSFVFVFLSVLEYAAVNYLTTVQERKE
QDTHAIDKYSRIIFPAAYILFNLIYWSIFS

Ligand information

• Ligand ID: A8W
• InChI: InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1
• InChIKey: DIJBBUIOWGGQOP-QGVNFLHTSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C
  OpenEye OEToolkits 2.0.6: CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C
  CACTVS 3.385: CC(=O)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](O)(=O)=O
  CACTVS 3.385: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O
• Formula: C21 H32 O5 S
• Name: Pregnenolone sulfate;
  pregn-5-en-3beta-ol-20-one-3beta-sulfate
• ChEMBL: CHEMBL1179605
• ZINC: ZINC000005167145
• PDB chain: 8rhg Chain A Residue 606

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8rhg Divergent mechanisms of steroid inhibition in the human rho1 GABAA receptor
• Resolution: 3.01 Å
• Binding residue (original residue number in PDB): P315 T319
• Binding residue (residue number reindexed from 1): P239 T243
• Annotation score: 1

External links

• PDB: RCSB:8rhg, PDBe:8rhg, PDBj:8rhg
• PDBsum: 8rhg
• UniProt: P24046|GBRR1_HUMAN Gamma-aminobutyric acid receptor subunit rho-1 (Gene Name=GABRR1)