Structure of PDB 5vd8 Chain A Binding Site BS01

Receptor Information
>5vd8 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
RIMSYFKEAELKDLLLQVGRGLRYIHSMSLVHMDIKPSNIFISRKVMFKI
GDLGHVTRISSPQVEEGDSRFLANEVLQENYTHLPKADIFALALTVVCAA
GAEPLPRNGDQWHEIRQGRLPRIPQVLSQEFTELLKVMIHPDPERRPSAM
ALVKHSVLLS
Ligand information
Ligand ID98M
InChIInChI=1S/C27H31ClN8O2/c1-5-11-35-25(37)19-17-29-26(32-24(19)36(35)23-8-6-7-22(31-23)27(2,3)38)30-18-9-10-21(20(28)16-18)34-14-12-33(4)13-15-34/h5-10,16-17,38H,1,11-15H2,2-4H3,(H,29,30,32)
InChIKeyILJROYVRHXGGKS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)C(C)(C)O)c4n3)cc2Cl
OpenEye OEToolkits 2.0.6CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(c(c4)Cl)N5CCN(CC5)C)C(=O)N2CC=C)O
ACDLabs 12.01c1(nc(ccc1)N2N(C(=O)c3c2nc(nc3)Nc5cc(Cl)c(N4CCN(CC4)C)cc5)C\C=C)C(O)(C)C
FormulaC27 H31 Cl N8 O2
Name6-{[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one;
RAC-IV-099
ChEMBL
DrugBank
ZINC
PDB chain5vd8 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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PDB5vd8 Structural basis of Wee family kinase inhibition by small molecules
Resolution1.85 Å
Binding residue
(original residue number in PDB)		I305 F310 V313 A326 N376 Y378 C379 G382 D386 F433
Binding residue
(residue number reindexed from 1)		I13 F18 V21 A34 N84 Y86 C87 G90 D94 F141
Annotation score1
Enzymatic activity
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:5vd8, PDBe:5vd8, PDBj:5vd8
PDBsum5vd8
PubMed
UniProtP30291|WEE1_HUMAN Wee1-like protein kinase (Gene Name=WEE1)

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