Structure of PDB 8xos Chain R Binding Site BS02

Receptor Information

>8xos Chain R (length=297) Species: 9606 (Homo sapiens)

SFLLRNPAFISEDASGYLTSSWLTLFVPSVYTGVFVVSLPLNIMAIVVFI
LKMKVKKPAVVYMLHLATADVLFVSVLPFKISYYFSGSDWQFGSELCRFV
TAAFYCNMYASILLMTVISIDRFLAVVYPMQSLSWRTLGRASFTCLAIWA
LAIAGVVPLLLKEQTIQVPGLNITTCHDVLNETLLEGYYAYYFSAFSAVF
FFVPLIISTVCYVSIIRCLSSNRSKKSRALFLSAAVFCIFIICFGPTNVL
LIAHYSFLSHTSTTEAAYFAYLLCVCVSSISCCIDPLIYYYASSECQ

Ligand information

• Ligand ID: CLR
• InChI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
• InChIKey: HVYWMOMLDIMFJA-DPAQBDIFSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
  CACTVS 3.341: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
  ACDLabs 10.04: OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
  OpenEye OEToolkits 1.5.0: 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)O)C)C
  CACTVS 3.341: CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
• Formula: C27 H46 O
• Name: CHOLESTEROL
• ChEMBL: CHEMBL112570
• DrugBank: DB04540
• ZINC: ZINC000003875383
• PDB chain: 8xos Chain R Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8xos Structural basis of tethered agonism and G protein coupling of protease-activated receptors.
• Resolution: 3.2 Å
• Binding residue (original residue number in PDB): R310 F313 L314 I321 I366 I370
• Binding residue (residue number reindexed from 1): R228 F231 L232 I239 I284 I288
• Annotation score: 4

External links

• PDB: RCSB:8xos, PDBe:8xos, PDBj:8xos
• PDBsum: 8xos
• PubMed: 38997424
• UniProt: P25116|PAR1_HUMAN Proteinase-activated receptor 1 (Gene Name=F2R)