Structure of PDB 5ugh Chain A Binding Site BS01

Receptor Information
>5ugh Chain A (length=369) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FIEEGTFLFTSESVGEGHPDKICDQISDAVLDAHLQQDPDAKVACETVAK
TGMILLAGEITSRAAVDYQKVVREAVKHIGYDDSSKGFDYKTCNVLVALE
QQSEDIGAGDQGLMFGYATDETEECMPLTIVLAHKLNAKLAELRRNGTLP
WLRPDSKTQVTVQYMQDRGAVLPIRVHTIVISVQHDEEVCLDEMRDALKE
KVIKAVVPAKYLDEDTIYHLQPSGRFVIGGPDAGLTGRKIIVDTYGGWGA
HGGGAFSGKDYTKVDRSAAYAARWVAKSLVKGGLCRRVLVQVSYAIGVSH
PLSISIFHYGTSQKSERELLEIVKKNFDLRPGVIVRDLDLKKPIYQRTAA
YGHFGRDSFPWEVPKKLKY
Ligand information
Ligand ID8AJ
InChIInChI=1S/C20H19ClN4/c1-24(2)11-10-19-22-23-20-13-16(14-6-4-3-5-7-14)17-12-15(21)8-9-18(17)25(19)20/h3-9,12-13H,10-11H2,1-2H3
InChIKeyLYLASWLQCMKZAT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c4c(Cl)cc1c(n3c(cc1c2ccccc2)nnc3CCN(C)C)c4
OpenEye OEToolkits 2.0.6CN(C)CCc1nnc2n1c3ccc(cc3c(c2)c4ccccc4)Cl
CACTVS 3.385CN(C)CCc1nnc2cc(c3ccccc3)c4cc(Cl)ccc4n12
FormulaC20 H19 Cl N4
Name2-(7-chloro-5-phenyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine;
PF-02929366
ChEMBLCHEMBL337420
DrugBank
ZINCZINC000027329107
PDB chain5ugh 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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PDB5ugh Targeting S-adenosylmethionine biosynthesis with a novel allosteric inhibitor of Mat2A.
Resolution2.062 Å
Binding residue
(original residue number in PDB)		L315 S331 I332 F333 E342
Binding residue
(residue number reindexed from 1)		L289 S305 I306 F307 E316
Annotation score1
Binding affinityMOAD: Kd=170nM
PDBbind-CN: -logKd/Ki=6.77,Kd=170nM
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) H18 D20 K21 E46 E59 K157 F226 D232 A233 R238 K239 K259 K263 D265
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:5ugh, PDBe:5ugh, PDBj:5ugh
PDBsum5ugh
PubMed28553945
UniProtP31153|METK2_HUMAN S-adenosylmethionine synthase isoform type-2 (Gene Name=MAT2A)

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