Structure of PDB 4fsw Chain A Binding Site BS01

Receptor Information
>4fsw Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPFVEDWDLVQTLGEGGEVQLAVNRVTEEAVAVKIVNIKKEICINKMLNH
ENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQL
MAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLL
NKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDS
CQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRW
YNKPLKKGAKRPRVTS
Ligand information
Ligand IDHK6
InChIInChI=1S/C13H9ClN2O/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11/h1-7,15H,(H,16,17)
InChIKeyYVWNDABPZGGQFE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)Nc3cc(ccc3N2)Cl
ACDLabs 12.01Clc3cc1c(Nc2c(C(=O)N1)cccc2)cc3
CACTVS 3.370Clc1ccc2Nc3ccccc3C(=O)Nc2c1
FormulaC13 H9 Cl N2 O
Name8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
ChEMBLCHEMBL396034
DrugBank
ZINCZINC000002387146
PDB chain4fsw Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fsw Crystal Structure of the CHK1
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V23 C87 G90 L137
Binding residue
(residue number reindexed from 1)		V19 C73 G76 L123
Annotation score1
Binding affinityBindingDB: IC50=17000nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4fsw, PDBe:4fsw, PDBj:4fsw
PDBsum4fsw
PubMed
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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