Structure of PDB 8xar Chain A Binding Site BS01

Receptor Information
>8xar Chain A (length=380) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTFLFTSESVGEGHPDKICDQISDAVLDAHLQQDPDAKVACETVAKTGMI
LLAGEITSRAAVDYQKVVREAVKHIGYDDSSKGFDYKTCNVLVALEQQSP
DIAQGVHLDRNEEDIGAGDQGLMFGYATDETEECMPLTIVLAHKLNAKLA
ELRRNGTLPWLRPDSKTQVTVQYMQDRGAVLPIRVHTIVISVQHDEEVCL
DEMRDALKEKVIKAVVPAKYLDEDTIYHLQPSGRFVIGGPQGDAGLTGRK
IIVDTYGGWGAHGGGAFSGKDYTKVDRSAAYAARWVAKSLVKGGLCRRVL
VQVSYAIGVSHPLSISIFHYGTSQKSERELLEIVKKNFDLRPGVIVRDLD
LKKPIYQRTAAYGHFGRDSFPWEVPKKLKY
Ligand information
Ligand IDYMW
InChIInChI=1S/C17H13ClN4O/c1-2-21-10-14-13-6-5-11(18)8-15(13)22(17(23)16(14)20-21)12-4-3-7-19-9-12/h3-10H,2H2,1H3
InChIKeyHTOSXLRRHMIOAU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCn1cc2c3ccc(Cl)cc3N(C(=O)c2n1)c4cccnc4
OpenEye OEToolkits 2.0.7CCn1cc-2c(n1)C(=O)N(c3c2ccc(c3)Cl)c4cccnc4
FormulaC17 H13 Cl N4 O
Name7-chloranyl-2-ethyl-5-pyridin-3-yl-pyrazolo[3,4-c]quinolin-4-one
ChEMBL
DrugBank
ZINC
PDB chain8xar Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8xar Structure-Based Design and Optimization of Methionine Adenosyltransferase 2A (MAT2A) Inhibitors with High Selectivity, Brain Penetration, and In Vivo Efficacy.
Resolution1.19 Å
Binding residue
(original residue number in PDB)		F18 F20 Q190 R313
Binding residue
(residue number reindexed from 1)		F3 F5 Q175 R298
Annotation score1
Gene Ontology
Molecular Function
GO:0004478 methionine adenosyltransferase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016740 transferase activity
GO:0036094 small molecule binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0006556 S-adenosylmethionine biosynthetic process
GO:0006730 one-carbon metabolic process
GO:0034214 protein hexamerization
GO:0051291 protein heterooligomerization
GO:0061431 cellular response to methionine
GO:1904263 positive regulation of TORC1 signaling
GO:1990830 cellular response to leukemia inhibitory factor
Cellular Component
GO:0005829 cytosol
GO:0048269 methionine adenosyltransferase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8xar, PDBe:8xar, PDBj:8xar
PDBsum8xar
PubMed38818879
UniProtP31153|METK2_HUMAN S-adenosylmethionine synthase isoform type-2 (Gene Name=MAT2A)

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