Structure of PDB 5v5y Chain A Binding Site BS01

Receptor Information
>5v5y Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRYTTEFHELEKIGSGEFGSVFKCVKRLDGCIYAIKRSKKPLAGSVDEQN
ALREVYAHAVLGQHSHVVRYFSAWAEDDHMLIQNEYCNGGSLADAISENY
RIMSYFKEAELKDLLLQVGRGLRYIHSMSLVHMDIKPSNIFISRTKVMFK
IGDLGHVTRISSPQVEEGDSRFLANEVLQENYTHLPKADIFALALTVVCA
AGAEPLPRNGDQWHEIRQGRLPRIPQVLSQEFTELLKVMIHPDPERRPSA
MALVKHSVL
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 chain5v5y Chain A Residue 601 [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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PDB5v5y Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I305 V313 A326 K328 N376 Y378 C379 G382 D386 F433
Binding residue
(residue number reindexed from 1)		I13 V21 A34 K36 N84 Y86 C87 G90 D94 F141
Annotation score1
Binding affinityMOAD: Kd=13.4nM
PDBbind-CN: -logKd/Ki=7.87,Kd=13.4nM
BindingDB: IC50=5.2nM,Kd=3.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D426 K428
Catalytic site (residue number reindexed from 1) D134 K136
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine 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
View graph for
Biological Process
External links
PDB RCSB:5v5y, PDBe:5v5y, PDBj:5v5y
PDBsum5v5y
PubMed28792760
UniProtP30291|WEE1_HUMAN Wee1-like protein kinase (Gene Name=WEE1)

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