Structure of PDB 7okt Chain A Binding Site BS01

Receptor Information

>7okt Chain A (length=165) Species: 9606 (Homo sapiens)

QRLHMLQISYFRDPYHVWYQGNASLGGHLTHVLEGPDTNTTIIQLQPLQE
PESWARTQSGLQSYLLQFHGLVRLVHQERTLAFPLTIRCFLGCELPPRAH
VFFEVAVNGSSFVSFRPERALWQADTQVSGVVTFTLQQLNAYNRTRYELR
EFLEDTCVQYVQKHI

Ligand information

• Ligand ID: PTY
• InChI: InChI=1S/C40H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h38H,3-37,41H2,1-2H3,(H,44,45)/t38-/m1/s1
• InChIKey: NJGIRBISCGPRPF-KXQOOQHDSA-N
• SMILES:
  CACTVS 3.341: CCCCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCCCCC)CO[P](O)(=O)OCCN
  CACTVS 3.341: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)CO[P@](O)(=O)OCCN
  ACDLabs 10.04: O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCCC
  OpenEye OEToolkits 1.5.0: CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN
  OpenEye OEToolkits 1.5.0: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)CO[P@@](=O)(O)OCCN
• Formula: C40 H80 N O8 P
• Name: PHOSPHATIDYLETHANOLAMINE
• ZINC: ZINC000024540325
• PDB chain: 7okt Chain A Residue 205

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7okt Identification of a broad lipid repertoire associated to the endothelial cell protein C receptor (EPCR).
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): H39 Y72 F164
• Binding residue (residue number reindexed from 1): H31 Y64 F152
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0038023 signaling receptor activity

External links

• PDB: RCSB:7okt, PDBe:7okt, PDBj:7okt
• PDBsum: 7okt
• PubMed: 36068249
• UniProt: Q9UNN8|EPCR_HUMAN Endothelial protein C receptor (Gene Name=PROCR)