Structure of PDB 2brb Chain A Binding Site BS01

Receptor Information
>2brb Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRCPENIKK
EICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPE
PDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATV
FRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAG
ELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARI
TIPDIKKDRWYNKPLKKGAKRP
Ligand information
Ligand IDPFQ
InChIInChI=1S/C20H17N3O2/c24-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)25-20(17)23-13-22-19/h1-10,13,24H,11-12H2,(H,21,22,23)
InChIKeyUQHINZSKNAAVOZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OCCNc1ncnc2oc(c3ccccc3)c(c4ccccc4)c12
ACDLabs 10.04n1c(c2c(nc1)oc(c2c3ccccc3)c4ccccc4)NCCO
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCO
FormulaC20 H17 N3 O2
Name2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL
ChEMBLCHEMBL189434
DrugBankDB08393
ZINCZINC000001803337
PDB chain2brb Chain A Residue 1277 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2brb 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 V23 A36 E85 C87 L137
Binding residue
(residue number reindexed from 1)		L14 G15 V22 A35 E81 C83 L133
Annotation score1
Binding affinityMOAD: Ki=13.7uM
PDBbind-CN: -logKd/Ki=4.86,Ki=13.7uM
BindingDB: IC50=20900nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D126 K128 E130 N131 D144 T166
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:2brb, PDBe:2brb, PDBj:2brb
PDBsum2brb
PubMed15974586
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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