Structure of PDB 5vc5 Chain A Binding Site BS01

Receptor Information
>5vc5 Chain A (length=261) 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
MALVKHSVLLS
Ligand information
Ligand ID96M
InChIInChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31)
InChIKeyIFPPYSWJNWHOLQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CCN(CC)CCOc4ccc(Nc1ncc2c(n1)N(C(C(=C2)c3c(cccc3Cl)Cl)=O)C)cc4
OpenEye OEToolkits 2.0.6CCN(CC)CCOc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=C3)c4c(cccc4Cl)Cl)C
CACTVS 3.385CCN(CC)CCOc1ccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1
FormulaC26 H27 Cl2 N5 O2
Name6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
ChEMBLCHEMBL49120
DrugBank
ZINCZINC000001486219
PDB chain5vc5 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5vc5 Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		I305 A326 K328 E346 I374 N376 Y378 C379 G382 F433 D463
Binding residue
(residue number reindexed from 1)		I13 A34 K36 E54 I82 N84 Y86 C87 G90 F141 D153
Annotation score1
Binding affinityMOAD: Kd=11nM
PDBbind-CN: -logKd/Ki=7.96,Kd=11.0nM
BindingDB: IC50=165nM,Kd=11nM
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:5vc5, PDBe:5vc5, PDBj:5vc5
PDBsum5vc5
PubMed28792760
UniProtP30291|WEE1_HUMAN Wee1-like protein kinase (Gene Name=WEE1)

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