Structure of PDB 2ywp Chain A Binding Site BS01

Receptor Information
>2ywp Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPEN
IKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIG
MPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGL
ATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAM
LAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPS
ARITIPDIKKDRWYNKPLK
Ligand information
Ligand IDA42
InChIInChI=1S/C14H12ClN5O3/c1-22-11-4-12(23-2)10(3-9(11)15)19-14(21)20-13-7-17-8(5-16)6-18-13/h3-4,6-7H,1-2H3,(H2,18,19,20,21)
InChIKeyURQYPXQXSVUVRG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04N#Cc1ncc(nc1)NC(=O)Nc2cc(Cl)c(OC)cc2OC
OpenEye OEToolkits 1.5.0COc1cc(c(cc1NC(=O)Nc2cnc(cn2)C#N)Cl)OC
CACTVS 3.341COc1cc(OC)c(NC(=O)Nc2cnc(cn2)C#N)cc1Cl
FormulaC14 H12 Cl N5 O3
Name1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA
ChEMBLCHEMBL207994
DrugBankDB07314
ZINCZINC000014956359
PDB chain2ywp Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2ywp Synthesis and biological evaluation of 1-(2,4,5-trisubstituted phenyl)-3-(5-cyanopyrazin-2-yl)ureas as potent Chk1 kinase inhibitors
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L15 G16 A36 K38 Y86 C87 L137 D148
Binding residue
(residue number reindexed from 1)		L14 G15 A35 K37 Y85 C86 L136 D147
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.15,IC50=7nM
BindingDB: IC50=7nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D129 K131 E133 N134 D147 T169
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0000077 DNA damage checkpoint signaling
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2ywp, PDBe:2ywp, PDBj:2ywp
PDBsum2ywp
PubMed16446090
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

[Back to BioLiP]