Structure of PDB 6gqf Chain D Binding Site BS01

Receptor Information

>6gqf Chain D (length=167) Species: 10090 (Mus musculus)

LPDLSGRLLINSVFHMGAERLQQMLFSDSPFLQGFLQQRKFTDVTLSPWS
SDSKCHQRRVLTYTIPIKSASVVETQTLFRRGPQAGGCVVDSEVLTQGIP
YQDYFYTAHRYCILGLARNKARLRVSSEIRYRKQPWSLVKSLIEKNSWSG
IEDYFHHLDRELAKAEK

Ligand information

• Ligand ID: HC3
• InChI: InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1
• InChIKey: INBGSXNNRGWLJU-ZHHJOTBYSA-N
• SMILES:
  CACTVS 3.341: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
  OpenEye OEToolkits 1.5.0: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
  OpenEye OEToolkits 1.5.0: CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
  CACTVS 3.341: C[CH](CCCC(C)(C)O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
  ACDLabs 10.04: OC(C)(C)CCCC(C4C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)C
• Formula: C27 H46 O2
• Name: 25-HYDROXYCHOLESTEROL;
  (3BETA)-CHOLEST-5-ENE-3,25-DIOL
• ChEMBL: CHEMBL169046
• DrugBank: DB04705
• ZINC: ZINC000005751264
• PDB chain: 6gqf Chain D Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6gqf Aster Proteins Facilitate Nonvesicular Plasma Membrane to ER Cholesterol Transport in Mammalian Cells.
• Resolution: 2.9 Å
• Binding residue (original residue number in PDB): Y427 P470 T477 H479 I521 Y524
• Binding residue (residue number reindexed from 1): Y63 P100 T107 H109 I151 Y154
• Annotation score: 1

External links

• PDB: RCSB:6gqf, PDBe:6gqf, PDBj:6gqf
• PDBsum: 6gqf
• PubMed: 30220461
• UniProt: Q8VEF1|ASTRA_MOUSE Protein Aster-A (Gene Name=Gramd1a)