Structure of PDB 8fjx Chain A Binding Site BS01

Receptor Information
>8fjx 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 IDY7L
InChIInChI=1S/C21H25N5O6S/c22-21-24-13-9-11-26(17(13)19(30)25-21)10-3-1-2-4-12-5-7-15(33-12)18(29)23-14(20(31)32)6-8-16(27)28/h5,7,9,11,14H,1-4,6,8,10H2,(H,23,29)(H,27,28)(H,31,32)(H3,22,24,25,30)/t14-/m0/s1
InChIKeyRQAHNHUMMCUWMX-AWEZNQCLSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(CCC(=O)O)NC(=O)c1ccc(CCCCCn2ccc3N=C(N)NC(=O)c32)s1
OpenEye OEToolkits 2.0.7c1cc(sc1CCCCCn2ccc3c2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.385NC1=Nc2ccn(CCCCCc3sc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)c2C(=O)N1
CACTVS 3.385NC1=Nc2ccn(CCCCCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2C(=O)N1
OpenEye OEToolkits 2.0.7c1cc(sc1CCCCCn2ccc3c2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O
FormulaC21 H25 N5 O6 S
NameN-{5-[5-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]thiophene-2-carbonyl}-L-glutamic acid
ChEMBL
DrugBank
ZINC
PDB chain8fjx 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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PDB8fjx Structure-Based Design of Transport-Specific Multitargeted One-Carbon Metabolism Inhibitors in Cytosol and Mitochondria.
Resolution2.17 Å
Binding residue
(original residue number in PDB)		R871 M896 R897 I898 L899 N913 H915 G924 V946 A947 V950
Binding residue
(residue number reindexed from 1)		R64 M89 R90 I91 L92 N106 H108 G117 V139 A140 V143
Annotation score1
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:8fjx, PDBe:8fjx, PDBj:8fjx
PDBsum8fjx
PubMed37582241
UniProtP22102|PUR2_HUMAN Trifunctional purine biosynthetic protein adenosine-3 (Gene Name=GART)

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