Structure of PDB 8fjy Chain A Binding Site BS01

Receptor Information

>8fjy Chain A (length=200) Species: 9606 (Homo sapiens)

ARVAVLISGTGSNLQALIDSTREPNSSAQIDIVISNKAAVAGLDKAERAG
IPTRVINHKLYKNRVEFDSAIDLVLEEFSIDIVCLAGFMRILSGPFVQKW
NGKMLNIHPSLLPSFKGSNAHEQALETGVTVTGCTVHFVAEDVDAGQIIL
QEAVPVKRGDTVATLSERVKLAEHKIFPAALQLVASGTVQLGENGKICWV

Ligand information

• Ligand ID: GAR
• InChI: InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p-2/t3-,5-,6-,7-/m1/s1
• InChIKey: OBQMLSFOUZUIOB-SHUUEZRQSA-L
• SMILES:
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@H]([C@@H](O1)NC(=O)CN)O)O)OP(=O)([O-])[O-]
  ACDLabs 10.04: O=C(NC1OC(C(O)C1O)COP([O-])([O-])=O)CN
  CACTVS 3.341: NCC(=O)N[CH]1O[CH](CO[P]([O-])([O-])=O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(O1)NC(=O)CN)O)O)OP(=O)([O-])[O-]
  CACTVS 3.341: NCC(=O)N[C@@H]1O[C@H](CO[P]([O-])([O-])=O)[C@@H](O)[C@H]1O
• Formula: C7 H13 N2 O8 P
• Name: GLYCINAMIDE RIBONUCLEOTIDE
• PDB chain: 8fjy Chain A Residue 1101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8fjy Structure-Based Design of Transport-Specific Multitargeted One-Carbon Metabolism Inhibitors in Cytosol and Mitochondria.
• Resolution: 2.98 Å
• Binding residue (original residue number in PDB): T817 G818 S819 N820 P916 K977 E980
• Binding residue (residue number reindexed from 1): T10 G11 S12 N13 P109 K170 E173
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 2.1.2.2: phosphoribosylglycinamide formyltransferase 1.
  6.3.3.1: phosphoribosylformylglycinamidine cyclo-ligase.
  6.3.4.13: phosphoribosylamine--glycine ligase.

Gene Ontology

Molecular Function

• GO:0004644 phosphoribosylglycinamide formyltransferase activity

Biological Process

• GO:0006189 'de novo' IMP biosynthetic process
• GO:0009058 biosynthetic process

External links

• PDB: RCSB:8fjy, PDBe:8fjy, PDBj:8fjy
• PDBsum: 8fjy
• PubMed: 37582241
• UniProt: P22102|PUR2_HUMAN Trifunctional purine biosynthetic protein adenosine-3 (Gene Name=GART)