Structure of PDB 8fjy Chain A Binding Site BS02

Receptor Information
>8fjy 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 IDY6U
InChIInChI=1S/C21H23N5O6/c22-21-24-14-9-11-26(17(14)19(30)25-21)10-1-2-12-3-5-13(6-4-12)18(29)23-15(20(31)32)7-8-16(27)28/h3-6,9,11,15H,1-2,7-8,10H2,(H,23,29)(H,27,28)(H,31,32)(H3,22,24,25,30)/t15-/m0/s1
InChIKeyIBENGLXKAUDADJ-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CCCn2ccc3c2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O
CACTVS 3.385NC1=Nc2ccn(CCCc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)c2C(=O)N1
OpenEye OEToolkits 2.0.7c1cc(ccc1CCCn2ccc3c2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.385NC1=Nc2ccn(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2C(=O)N1
ACDLabs 12.01O=C(O)C(CCC(=O)O)NC(=O)c1ccc(cc1)CCCn1ccc2N=C(N)NC(=O)c21
FormulaC21 H23 N5 O6
NameN-{4-[3-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl}-L-glutamic acid
ChEMBL
DrugBank
ZINC
PDB chain8fjy Chain A Residue 1102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fjy Structure-Based Design of Transport-Specific Multitargeted One-Carbon Metabolism Inhibitors in Cytosol and Mitochondria.
Resolution2.98 Å
Binding residue
(original residue number in PDB)		M896 R897 I898 L899 N913 G924 V946 E948 V950
Binding residue
(residue number reindexed from 1)		M89 R90 I91 L92 N106 G117 V139 E141 V143
Annotation score2
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8fjy, PDBe:8fjy, PDBj:8fjy
PDBsum8fjy
PubMed37582241
UniProtP22102|PUR2_HUMAN Trifunctional purine biosynthetic protein adenosine-3 (Gene Name=GART)

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