Structure of PDB 7kdb Chain A Binding Site BS01

Receptor Information
>7kdb Chain A (length=381) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EGTFLFTSESVGEGHPDKICDQISDAVLDAHLQQDPDAKVACETVAKTGM
ILLAGEITSRAAVDYQKVVREAVKHIGYDDSSKGFDYKTCNVLVALEQQS
PDIAQGVHLDRNEEDIGAGDQGLMFGYATDETEECMPLTIVLAHKLNAKL
AELRRNGTLPWLRPDSKTQVTVQYMQDRGAVLPIRVHTIVISVQHDEEVC
LDEMRDALKEKVIKAVVPAKYLDEDTIYHLQPSGRFVIGGPQGDAGLTGR
KIIVDTYGGWGAHGGGAFSGKDYTKVDRSAAYAARWVAKSLVKGGLCRRV
LVQVSYAIGVSHPLSISIFHYGTSQKSERELLEIVKKNFDLRPGVIVRDL
DLKKPIYQRTAAYGHFGRDSFPWEVPKKLKY
Ligand information
Ligand IDWBS
InChIInChI=1S/C27H20N6O2/c34-20-13-11-18(12-14-20)23-25(29-21-15-16-28-31-21)30-26-22(17-7-3-1-4-8-17)24(32-33(26)27(23)35)19-9-5-2-6-10-19/h1-16,30,34H,(H2,28,29,31)
InChIKeyJQISKVNEPAUUQB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c6c(C=5C(n2c(c(c(c1ccccc1)n2)c3ccccc3)NC=5Nc4nncc4)=O)ccc(c6)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2c(nn3c2NC(=C(C3=O)c4ccc(cc4)O)Nc5cc[nH]n5)c6ccccc6
CACTVS 3.385Oc1ccc(cc1)C2=C(Nc3cc[nH]n3)Nc4n(nc(c5ccccc5)c4c6ccccc6)C2=O
FormulaC27 H20 N6 O2
Name6-(4-hydroxyphenyl)-2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one
ChEMBLCHEMBL4514699
DrugBank
ZINC
PDB chain7kdb 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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PDB7kdb Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion.
Resolution1.24 Å
Binding residue
(original residue number in PDB)		F18 F20 Q190 G193 G273 W274 R313
Binding residue
(residue number reindexed from 1)		F4 F6 Q176 G179 G259 W260 R299
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H29 D31 K32 E57 E70 K181 F250 D258 A259 R264 K265 K285 K289 D291
Catalytic site (residue number reindexed from 1) H15 D17 K18 E43 E56 K167 F236 D244 A245 R250 K251 K271 K275 D277
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:7kdb, PDBe:7kdb, PDBj:7kdb
PDBsum7kdb
PubMed33829783
UniProtP31153|METK2_HUMAN S-adenosylmethionine synthase isoform type-2 (Gene Name=MAT2A)

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