Structure of PDB 7fjf Chain g Binding Site BS02

Receptor Information

>7fjf Chain g (length=113) Species: 9606 (Homo sapiens)

KGNHLVKVYDYQEDGSVLLTCDAEAKNITWFKDGKMIGFLTEDKKKWNLG
SNAKDPRGMYQCKGSQNKSKPLQVYYRMCQNCIELNAATISGFLFAEIVS
IFVLAVGVYFIAG

Ligand information

• Ligand ID: C3S
• InChI: InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
• InChIKey: BHYOQNUELFTYRT-DPAQBDIFSA-N
• SMILES:
  CACTVS 3.341: CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](O)(=O)=O
  ACDLabs 10.04: O=S(=O)(O)OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
  CACTVS 3.341: 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)O[S](O)(=O)=O
  OpenEye OEToolkits 1.5.0: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)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)OS(=O)(=O)O)C)C
• Formula: C27 H46 O4 S
• Name: CHOLEST-5-EN-3-YL HYDROGEN SULFATE;
  CHOLESTEROL-SULFATE
• ChEMBL: CHEMBL1231592
• DrugBank: DB01990
• ZINC: ZINC000012494196
• PDB chain: 7fjf Chain n Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7fjf Cholesterol inhibits TCR signaling by directly restricting TCR-CD3 core tunnel motility.
• Resolution: 3.1 Å
• Binding residue (original residue number in PDB): A113 A121 V124
• Binding residue (residue number reindexed from 1): A88 A96 V99
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0004888 transmembrane signaling receptor activity

Biological Process

• GO:0007166 cell surface receptor signaling pathway

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:7fjf, PDBe:7fjf, PDBj:7fjf
• PDBsum: 7fjf
• PubMed: 35271814
• UniProt: P09693|CD3G_HUMAN T-cell surface glycoprotein CD3 gamma chain (Gene Name=CD3G)