Structure of PDB 8fjv Chain A Binding Site BS02

Receptor Information
>8fjv 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 IDY72
InChIInChI=1S/C20H22FN5O6S/c21-14-10(9-33-16(14)18(30)23-12(19(31)32)4-5-13(27)28)3-1-2-7-26-8-6-11-15(26)17(29)25-20(22)24-11/h6,8-9,12H,1-5,7H2,(H,23,30)(H,27,28)(H,31,32)(H3,22,24,25,29)/t12-/m0/s1
InChIKeyHPZHEVFOCGGDJM-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=Nc2ccn(CCCCc3csc(C(=O)N[CH](CCC(O)=O)C(O)=O)c3F)c2C(=O)N1
ACDLabs 12.01O=C(O)C(CCC(=O)O)NC(=O)c1scc(CCCCn2ccc3N=C(N)NC(=O)c32)c1F
OpenEye OEToolkits 2.0.7c1cn(c2c1N=C(NC2=O)N)CCCCc3csc(c3F)C(=O)NC(CCC(=O)O)C(=O)O
OpenEye OEToolkits 2.0.7c1cn(c2c1N=C(NC2=O)N)CCCCc3csc(c3F)C(=O)N[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.385NC1=Nc2ccn(CCCCc3csc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c3F)c2C(=O)N1
FormulaC20 H22 F N5 O6 S
NameN-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-3-fluorothiophene-2-carbonyl}-L-glutamic acid
ChEMBL
DrugBank
ZINC
PDB chain8fjv 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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PDB8fjv Structure-Based Design of Transport-Specific Multitargeted One-Carbon Metabolism Inhibitors in Cytosol and Mitochondria.
Resolution2.69 Å
Binding residue
(original residue number in PDB)		R871 M896 R897 I898 L899 N913 V946 A947 V950
Binding residue
(residue number reindexed from 1)		R64 M89 R90 I91 L92 N106 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

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Molecular Function
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Biological Process
External links
PDB RCSB:8fjv, PDBe:8fjv, PDBj:8fjv
PDBsum8fjv
PubMed37582241
UniProtP22102|PUR2_HUMAN Trifunctional purine biosynthetic protein adenosine-3 (Gene Name=GART)

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