Structure of PDB 5vc3 Chain A Binding Site BS01

Receptor Information
>5vc3 Chain A (length=260) 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
MALVKHSVLL
Ligand information
Ligand IDDB8
InChIInChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
InChIKeyUBPYILGKFZZVDX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
OpenEye OEToolkits 1.7.2CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(cc4Cl)Cl)OC
ACDLabs 12.01Clc1c(OC)cc(c(Cl)c1)Nc4c(C#N)cnc3cc(OCCCN2CCN(CC2)C)c(OC)cc34
FormulaC26 H29 Cl2 N5 O3
Name4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;
Bosutinib
ChEMBLCHEMBL288441
DrugBankDB06616
ZINCZINC000022448983
PDB chain5vc3 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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PDB5vc3 Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		E303 I305 A326 K328 V360 N376 Y378 C379 G382 F433 D463
Binding residue
(residue number reindexed from 1)		E11 I13 A34 K36 V68 N84 Y86 C87 G90 F141 D153
Annotation score1
Binding affinityMOAD: Kd=77.5nM
PDBbind-CN: -logKd/Ki=7.11,Kd=77.5nM
BindingDB: Kd=510nM
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:5vc3, PDBe:5vc3, PDBj:5vc3
PDBsum5vc3
PubMed28792760
UniProtP30291|WEE1_HUMAN Wee1-like protein kinase (Gene Name=WEE1)

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