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Structure of PDB 2brh Chain A Binding Site BS01

Receptor Information
>2brh 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]
VEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDNIKKEICINKMLNH
ENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQL
MAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLL
NKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDS
CQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRW
YNKPLKK
Ligand information
Ligand IDDFW
InChIInChI=1S/C20H15N3O3/c24-15(25)11-21-19-17-16(13-7-3-1-4-8-13)18(14-9-5-2-6-10-14)26-20(17)23-12-22-19/h1-10,12H,11H2,(H,24,25)(H,21,22,23)
InChIKeyVXTCEUDVOCLEJG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)CNc1ncnc2oc(c3ccccc3)c(c4ccccc4)c12
ACDLabs 10.04O=C(O)CNc1ncnc2oc(c(c12)c3ccccc3)c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCC(=O)O
FormulaC20 H15 N3 O3
NameN-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE
ChEMBLCHEMBL363302
DrugBankDB07653
ZINCZINC000000383023
PDB chain2brh Chain A Residue 1272 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2brh 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 E85 C87 G90 E91 L137
Binding residue
(residue number reindexed from 1)		L10 G11 V18 E71 C73 G76 E77 L123
Annotation score1
Binding affinityMOAD: ic50=22.9uM
PDBbind-CN: -logKd/Ki=4.64,IC50=22.9uM
BindingDB: IC50=22900nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D116 K118 E120 N121 D134 T156
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
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Biological Process
External links
PDB RCSB:2brh, PDBe:2brh, PDBj:2brh
PDBsum2brh
PubMed15974586
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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