Structure of PDB 5vc6 Chain A Binding Site BS01

Receptor Information
>5vc6 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
RIMSYFKEAELKDLLLQVGRGLRYIHSMSLVHMDIKPSNIFISRVMFKIG
DLGHVTRISSPQVEEGDSRFLANEVLQENYTHLPKADIFALALTVVCAAG
AEPLPRNGDQWHEIRQGRLPRIPQVLSQEFTELLKVMIHPDPERRPSAMA
LVKHSVLLS
Ligand information
Ligand IDP48
InChIInChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)
InChIKeyRXZMYLDMFYNEIM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CNC(=O)c1nn(C)c2c3nc(Nc4ccc(cc4)N5CCN(C)CC5)ncc3CC(C)(C)c12
ACDLabs 10.04O=C(NC)c3nn(c2c1nc(ncc1CC(c23)(C)C)Nc4ccc(cc4)N5CCN(C)CC5)C
OpenEye OEToolkits 1.6.1CC1(Cc2cnc(nc2-c3c1c(nn3C)C(=O)NC)Nc4ccc(cc4)N5CCN(CC5)C)C
FormulaC25 H32 N8 O
NameN,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE
ChEMBLCHEMBL564829
DrugBankDB16232
ZINCZINC000053119602
PDB chain5vc6 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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PDB5vc6 Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I305 F310 V313 A326 K328 N376 C379 G382 F433 D463
Binding residue
(residue number reindexed from 1)		I13 F18 V21 A34 K36 N84 C87 G90 F141 D151
Annotation score1
Binding affinityMOAD: Kd=13.6nM
PDBbind-CN: -logKd/Ki=7.87,Kd=13.6nM
BindingDB: Kd=14nM
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:5vc6, PDBe:5vc6, PDBj:5vc6
PDBsum5vc6
PubMed28792760
UniProtP30291|WEE1_HUMAN Wee1-like protein kinase (Gene Name=WEE1)

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