Structure of PDB 8qe3 Chain A Binding Site BS01

Receptor Information
>8qe3 Chain A (length=382) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEGTFLFTSESVGEGHPDKICDQISDAVLDAHLQQDPDAKVACETVAKTG
MILLAGEITSRAAVDYQKVVREAVKHIGYDDSSKGFDYKTCNVLVALEQQ
SPDIAQGVHLDRNEEDIGAGDQGLMFGYATDETEECMPLTIVLAHKLNAK
LAELRRNGTLPWLRPDSKTQVTVQYMQDRGAVLPIRVHTIVISVQHDEEV
CLDEMRDALKEKVIKAVVPAKYLDEDTIYHLQPSGRFVIGGPQGDAGLTG
RKIIVDTYGGWGAHGGGAFSGKDYTKVDRSAAYAARWVAKSLVKGGLCRR
VLVQVSYAIGVSHPLSISIFHYGTSQKSERELLEIVKKNFDLRPGVIVRD
LDLKKPIYQRTAAYGHFGRDSFPWEVPKKLKY
Ligand information
Ligand IDU96
InChIInChI=1S/C23H20N6O/c1-13-3-7-17(11-24-13)29-22-20(25-26-21(22)14-4-5-14)10-18(23(29)30)15-6-8-19-16(9-15)12-28(2)27-19/h3,6-12,14H,4-5H2,1-2H3,(H,25,26)
InChIKeyFXFWSZOXZYQPQZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cn1)N2c3c(n[nH]c3C4CC4)C=C(C2=O)c5ccc6c(c5)cn(n6)C
CACTVS 3.385Cn1cc2cc(ccc2n1)C3=Cc4n[nH]c(C5CC5)c4N(C3=O)c6ccc(C)nc6
FormulaC23 H20 N6 O
Name3-cyclopropyl-6-(2-methylindazol-5-yl)-4-(6-methylpyridin-3-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one
ChEMBL
DrugBank
ZINC
PDB chain8qe3 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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PDB8qe3 Development of a Series of Pyrrolopyridone MAT2A Inhibitors.
Resolution1.089 Å
Binding residue
(original residue number in PDB)		F18 F20 Q190 G193 V195 W274 R313
Binding residue
(residue number reindexed from 1)		F5 F7 Q177 G180 V182 W261 R300
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.6: methionine adenosyltransferase.
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:8qe3, PDBe:8qe3, PDBj:8qe3
PDBsum8qe3
PubMed38466661
UniProtP31153|METK2_HUMAN S-adenosylmethionine synthase isoform type-2 (Gene Name=MAT2A)

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