Structure of PDB 8wjy Chain A Binding Site BS01

Receptor Information
>8wjy Chain A (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDLGTENLYFQLQPRRVSFRGEASETLQSPGYDPSRPESFFQQSFQRLSR
LGHGSYGEVFKVRSKEDGRLYAVKRSMSPFRGPKDRARKLAEVGSHEKVG
QHPCCVRLEQAWEEGGILYLQTELCGPSLQQHCEAWGASLPEAQVWGYLR
DTLLALAHLHSQGLVHLDVKPANIFLGPRGRCKLGDFGLLVELGTAQEGD
PRYMAPELLQGSYGTAADVFSLGLTILEVACNMELPHGGEGWQQLRQGYL
PPEFTAGLSSELRSVLVMMLEPDPKLRATAEALLALPVLRQ
Ligand information
Ligand IDW9X
InChIInChI=1S/C23H25N7O2/c1-12-5-6-17(31)13(2)20(12)30-21(24)18(19-22(30)27-15(4)14(3)26-19)23(32)28-9-10-29-16(11-28)7-8-25-29/h5-8,31H,9-11,24H2,1-4H3
InChIKeyBGGQMRVFAYRPSL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(O)c(C)c1n2c(N)c(C(=O)N3CCn4nccc4C3)c5nc(C)c(C)nc25
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1n2c(c(c3c2nc(c(n3)C)C)C(=O)N4CCn5c(ccn5)C4)N)C)O
FormulaC23 H25 N7 O2
Name[6-azanyl-5-(2,6-dimethyl-3-oxidanyl-phenyl)-2,3-dimethyl-pyrrolo[2,3-b]pyrazin-7-yl]-(6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazin-5-yl)methanone
ChEMBL
DrugBank
ZINC
PDB chain8wjy 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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PDB8wjy PKMYT1_Cocrystal_Cpd 4
Resolution1.88 Å
Binding residue
(original residue number in PDB)		L116 V124 A137 K139 T187 C190 G191 F240 D251
Binding residue
(residue number reindexed from 1)		L51 V59 A72 K74 T122 C125 G126 F175 D186
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:8wjy, PDBe:8wjy, PDBj:8wjy
PDBsum8wjy
PubMed38146659
UniProtQ99640|PMYT1_HUMAN Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (Gene Name=PKMYT1)

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