Structure of PDB 8p1t Chain AAA Binding Site BS02

Receptor Information
>8p1t Chain AAA (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 IDWJL
InChIInChI=1S/C20H20N6O/c1-11(2)26-19-16(10-22-26)15(8-18(24-19)12-3-4-12)20(27)23-14-5-6-17-13(7-14)9-21-25-17/h5-12H,3-4H2,1-2H3,(H,21,25)(H,23,27)
InChIKeyPXRSIUNAVCSATM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)n1c2c(cn1)c(cc(n2)C3CC3)C(=O)Nc4ccc5c(c4)cn[nH]5
CACTVS 3.385CC(C)n1ncc2c1nc(cc2C(=O)Nc3ccc4[nH]ncc4c3)C5CC5
FormulaC20 H20 N6 O
Name6-cyclopropyl-~{N}-(1~{H}-indazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide
ChEMBL
DrugBank
ZINCZINC000089894005
PDB chain8p1t Chain AAA Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8p1t Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening.
Resolution1.442 Å
Binding residue
(original residue number in PDB)		F20 Q190 G193 R313
Binding residue
(residue number reindexed from 1)		F7 Q177 G180 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:8p1t, PDBe:8p1t, PDBj:8p1t
PDBsum8p1t
PubMed37591318
UniProtP31153|METK2_HUMAN S-adenosylmethionine synthase isoform type-2 (Gene Name=MAT2A)

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