Structure of PDB 2brg Chain A Binding Site BS01

Receptor Information
>2brg Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKENIKKEICINKML
NHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFH
QLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRER
LLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPS
DSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKD
RWYNKPL
Ligand information
Ligand IDDFY
InChIInChI=1S/C21H19N3O2/c1-24(12-13-25)20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)26-21(18)23-14-22-20/h2-11,14,25H,12-13H2,1H3
InChIKeyVDJWWYRYKMXMKA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(CCO)c1c2c(c(oc2ncn1)c3ccccc3)c4ccccc4
CACTVS 3.341CN(CCO)c1ncnc2oc(c3ccccc3)c(c4ccccc4)c12
ACDLabs 10.04n1c(c2c(nc1)oc(c2c3ccccc3)c4ccccc4)N(CCO)C
FormulaC21 H19 N3 O2
Name(5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC
ChEMBLCHEMBL364811
DrugBankDB07654
ZINCZINC000006379141
PDB chain2brg Chain A Residue 1270 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2brg Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L15 G16 A36 E85 Y86 C87 G90 E91
Binding residue
(residue number reindexed from 1)		L9 G10 A30 E73 Y74 C75 G78 E79
Annotation score1
Binding affinityMOAD: ic50=6.1uM
PDBbind-CN: -logKd/Ki=5.21,IC50=6.1uM
BindingDB: IC50=6100nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D118 K120 E122 N123 D136 T158
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:2brg, PDBe:2brg, PDBj:2brg
PDBsum2brg
PubMed15974586
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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