Structure of PDB 8qdz Chain A Binding Site BS01

Receptor Information
>8qdz 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 IDU6R
InChIInChI=1S/C16H15N3O2/c1-21-12-6-4-11(5-7-12)16-14-13(8-9-19(16)20)17-18-15(14)10-2-3-10/h4-10,20H,2-3H2,1H3
InChIKeyGHHDCRXXTMGWKA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1)c2c-3c(nnc3ccn2O)C4CC4
CACTVS 3.385COc1ccc(cc1)c2n(O)ccc3nnc(C4CC4)c23
FormulaC16 H15 N3 O2
Name3-cyclopropyl-4-(4-methoxyphenyl)-5-oxidanyl-pyrazolo[4,3-c]pyridine
ChEMBL
DrugBank
ZINC
PDB chain8qdz 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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PDB8qdz Development of a Series of Pyrrolopyridone MAT2A Inhibitors.
Resolution1.16 Å
Binding residue
(original residue number in PDB)		F18 F20 Q190 W274
Binding residue
(residue number reindexed from 1)		F3 F5 Q175 W259
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:8qdz, PDBe:8qdz, PDBj:8qdz
PDBsum8qdz
PubMed38466661
UniProtP31153|METK2_HUMAN S-adenosylmethionine synthase isoform type-2 (Gene Name=MAT2A)

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