Structure of PDB 8bjt Chain A Binding Site BS01

Receptor Information
>8bjt Chain A (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSL
LLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRRSL
LELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNEDL
EVKIGDFGLATKVEYDGERKKVLCGTPNYIAPEVLSKKGHSFEVDVWSIG
CIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQT
DPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIAPS
Ligand information
Ligand ID8X7
InChIInChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
InChIKeyBKWJAKQVGHWELA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)C(C)(C)O)c4n3)cc2
OpenEye OEToolkits 2.0.6CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C(=O)N2CC=C)O
ACDLabs 12.01CN5CCN(c1ccc(cc1)Nc2nc3c(cn2)C(=O)N(C\C=C)N3c4nc(C(C)(C)O)ccc4)CC5
FormulaC27 H32 N8 O2
Name1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
ChEMBLCHEMBL1976040
DrugBankDB11740
ZINCZINC000063539231
PDB chain8bjt Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8bjt Selective Wee1 Inhibitors Led to Antitumor Activity In Vitro and Correlated with Myelosuppression.
Resolution2.188 Å
Binding residue
(original residue number in PDB)		L59 G60 C67 C133 R136 F183
Binding residue
(residue number reindexed from 1)		L21 G22 C29 C95 R98 F145
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.21: polo kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:8bjt, PDBe:8bjt, PDBj:8bjt
PDBsum8bjt
PubMed37197456
UniProtP53350|PLK1_HUMAN Serine/threonine-protein kinase PLK1 (Gene Name=PLK1)

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