Structure of PDB 8p4h Chain B Binding Site BS01

Receptor Information
>8p4h Chain B (length=371) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EGTFLFTSESVGEGHPDKICDQISDAVLDAHLQQDPDAKVACETVAKTGM
ILLAGEITSRAAVDYQKVVREAVKHIGYDDSSKGFDYKTCNVLVALEQQS
PNEEDIGAGDQGLMFGYATDETEECMPLTIVLAHKLNAKLAELRRNGTLP
WLRPDSKTQVTVQYMQDRGAVLPIRVHTIVISVQHDEEVCLDEMRDALKE
KVIKAVVPAKYLDEDTIYHLQPSGRFVIGGPQGDAGLTGRKIIVDTYGGW
GAHGGGAFSGKDYTKVDRSAAYAARWVAKSLVKGGLCRRVLVQVSYAIGV
SHPLSISIFHYGTSQKSERELLEIVKKNFDLRPGVIVRDLDLKKPIYQRT
AAYGHFGRDSFPWEVPKKLKY
Ligand information
Ligand IDUM6
InChIInChI=1S/C18H15ClFN3O/c19-12-6-7-15-16(10-12)23(14-4-2-1-3-5-14)18(24)21-17(15)22-9-8-13(20)11-22/h1-7,10,13H,8-9,11H2/t13-/m1/s1
InChIKeyGPTUSHRRTGGGTD-CYBMUJFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)N2c3cc(ccc3C(=NC2=O)N4CCC(C4)F)Cl
OpenEye OEToolkits 2.0.7c1ccc(cc1)N2c3cc(ccc3C(=NC2=O)N4CC[C@H](C4)F)Cl
CACTVS 3.385F[CH]1CCN(C1)C2=NC(=O)N(c3ccccc3)c4cc(Cl)ccc24
CACTVS 3.385F[C@@H]1CCN(C1)C2=NC(=O)N(c3ccccc3)c4cc(Cl)ccc24
FormulaC18 H15 Cl F N3 O
Name7-chloranyl-4-[(3R)-3-fluoranylpyrrolidin-1-yl]-1-phenyl-quinazolin-2-one
ChEMBL
DrugBank
ZINC
PDB chain8p4h Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8p4h Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening.
Resolution1.71 Å
Binding residue
(original residue number in PDB)		L315 Q317 S331 I332 F333
Binding residue
(residue number reindexed from 1)		L291 Q293 S307 I308 F309
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:8p4h, PDBe:8p4h, PDBj:8p4h
PDBsum8p4h
PubMed37591318
UniProtP31153|METK2_HUMAN S-adenosylmethionine synthase isoform type-2 (Gene Name=MAT2A)

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