Structure of PDB 7jg3 Chain A Binding Site BS01

Receptor Information
>7jg3 Chain A (length=200) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARVAVLISGTGSNLQALIDSTREPNSSAQIDIVISNKAAVAGLDKAERAG
IPTRVINHKLYKNRVEFDSAIDLVLEEFSIDIVCLAGFMRILSGPFVQKW
NGKMLNIHPSLLPSFKGSNAHEQALETGVTVTGCTVHFVAEDVDAGQIIL
QEAVPVKRGDTVATLSERVKLAEHKIFPAALQLVASGTVQLGENGKICWV
Ligand information
Ligand IDGAR
InChIInChI=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
InChIKeyOBQMLSFOUZUIOB-SHUUEZRQSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@H]([C@@H](O1)NC(=O)CN)O)O)OP(=O)([O-])[O-]
ACDLabs 10.04O=C(NC1OC(C(O)C1O)COP([O-])([O-])=O)CN
CACTVS 3.341NCC(=O)N[CH]1O[CH](CO[P]([O-])([O-])=O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(O1)NC(=O)CN)O)O)OP(=O)([O-])[O-]
CACTVS 3.341NCC(=O)N[C@@H]1O[C@H](CO[P]([O-])([O-])=O)[C@@H](O)[C@H]1O
FormulaC7 H13 N2 O8 P
NameGLYCINAMIDE RIBONUCLEOTIDE
ChEMBL
DrugBank
ZINC
PDB chain7jg3 Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7jg3 Discovery of 6-substituted thieno[2,3-d]pyrimidine analogs as dual inhibitors of glycinamide ribonucleotide formyltransferase and 5-aminoimidazole-4-carboxamide ribonucleotide formyltransferase in de novo purine nucleotide biosynthesis in folate receptor expressing human tumors
Resolution2.091 Å
Binding residue
(original residue number in PDB)		T817 G818 S819 N820 M896 P916 K977 E980
Binding residue
(residue number reindexed from 1)		T10 G11 S12 N13 M89 P109 K170 E173
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) N913 H915 T942 D951
Catalytic site (residue number reindexed from 1) N106 H108 T135 D144
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7jg3, PDBe:7jg3, PDBj:7jg3
PDBsum7jg3
PubMed
UniProtP22102|PUR2_HUMAN Trifunctional purine biosynthetic protein adenosine-3 (Gene Name=GART)

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