Structure of PDB 8djm Chain A Binding Site BS01

Receptor Information

>8djm Chain A (length=237) Species: 10029 (Cricetulus griseus)

DKLSRLFRMHGLFVASHPWEVIVGTVTLTICMMSMNDIIILTITRCIAIL
YIYFQFQNLRQLGSRYILGIAGLFTIFSSFVFSTVVIHFLNEALPFFLLL
IDLSRASALAKFALSSNSQDEVRENIARGMAILGPTFTLDALVECLVIGV
GTMSGVRQLEIMCCFGCMSVLANYFVFMTFFPACVSLVLELSPIWQLSHF
ARVLEEEENRPNPVTQRVKMIMSLGLVLVHAHSRWIA

Ligand information

• Ligand ID: Y01
• InChI: InChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
• InChIKey: WLNARFZDISHUGS-MIXBDBMTSA-N
• SMILES:
  CACTVS 3.352: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(O)=O
  OpenEye OEToolkits 1.6.1: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C
  OpenEye OEToolkits 1.6.1: CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C
  CACTVS 3.352: CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)CCC(O)=O
• Formula: C31 H50 O4
• Name: CHOLESTEROL HEMISUCCINATE
• ZINC: ZINC000058638837
• PDB chain: 8djm Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8djm Regulated degradation of HMG CoA reductase requires conformational changes in sterol-sensing domain.
• Resolution: 3.23 Å
• Binding residue (original residue number in PDB): L2 P166 T169 L170
• Binding residue (residue number reindexed from 1): L3 P135 T138 L139
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.1.1.34: hydroxymethylglutaryl-CoA reductase (NADPH).

External links

• PDB: RCSB:8djm, PDBe:8djm, PDBj:8djm
• PDBsum: 8djm
• PubMed: 35879350
• UniProt: P00347|HMDH_CRIGR 3-hydroxy-3-methylglutaryl-coenzyme A reductase (Gene Name=HMGCR)