Structure of PDB 8xam Chain B Binding Site BS02

Receptor Information
>8xam Chain B (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 IDXRH
InChIInChI=1S/C34H29Cl2N7O4/c1-40(2)31-26-13-11-20(35)15-28(26)42(33(45)38-31)23-8-5-7-22(17-23)37-30(44)19-47-25-10-6-9-24(18-25)43-29-16-21(36)12-14-27(29)32(41(3)4)39-34(43)46/h5-18H,19H2,1-4H3,(H,37,44)
InChIKeyGOGVJELCHJYKRJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)C1=NC(=O)N(c2c1ccc(c2)Cl)c3cccc(c3)NC(=O)COc4cccc(c4)N5c6cc(ccc6C(=NC5=O)N(C)C)Cl
CACTVS 3.385CN(C)C1=NC(=O)N(c2cccc(NC(=O)COc3cccc(c3)N4C(=O)N=C(N(C)C)c5ccc(Cl)cc45)c2)c6cc(Cl)ccc16
FormulaC34 H29 Cl2 N7 O4
Name2-[3-[7-chloranyl-4-(dimethylamino)-2-oxidanylidene-quinazolin-1-yl]phenoxy]-~{N}-[3-[7-chloranyl-4-(dimethylamino)-2-oxidanylidene-quinazolin-1-yl]phenyl]ethanamide;
3-CARBAMIMIDOYL-1-(PYRIDIN-3-YLCARBAMOYLMETHYL)-1H-INDOLE-7-CARBOXYLIC ACID PYRIDIN-3-YLAMIDE
ChEMBL
DrugBank
ZINC
PDB chain8xam Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8xam Discovery of novel MAT2A inhibitors by an allosteric site-compatible fragment growing approach.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		F18 F20 G273 W274 G275 R313 L315 Q317 S331 I332 F333
Binding residue
(residue number reindexed from 1)		F3 F5 G258 W259 G260 R298 L300 Q302 S316 I317 F318
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:8xam, PDBe:8xam, PDBj:8xam
PDBsum8xam
PubMed38342078
UniProtP31153|METK2_HUMAN S-adenosylmethionine synthase isoform type-2 (Gene Name=MAT2A)

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