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BioLiP

Structure of PDB 4fsz Chain A Binding Site BS01

Receptor Information
>4fsz Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPFVEDWDLVQTLGEGGEVQLAVNRVTEEAVAVKIVDMKENIKKEICINK
MLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRF
FHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNR
ERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQ
PSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIK
KDRWYNKPLKKGAKRPRVTS
Ligand information
Ligand IDHK8
InChIInChI=1S/C15H11ClN2O3/c16-9-2-3-10-12(7-9)17-11-4-1-8(6-14(19)20)5-13(11)18-15(10)21/h1-5,7,17H,6H2,(H,18,21)(H,19,20)
InChIKeyMFBFXFHWNXYFCJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(cc1CC(=O)O)NC(=O)c3ccc(cc3N2)Cl
ACDLabs 12.01O=C(O)Cc3cc1c(Nc2c(C(=O)N1)ccc(Cl)c2)cc3
CACTVS 3.370OC(=O)Cc1ccc2Nc3cc(Cl)ccc3C(=O)Nc2c1
FormulaC15 H11 Cl N2 O3
Name(3-chloro-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl)acetic acid
ChEMBL
DrugBank
ZINCZINC000071788611
PDB chain4fsz Chain A Residue 301 [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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PDB4fsz Crystal Structure of the CHK1
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L15 V23 Y86 C87 G90 L137
Binding residue
(residue number reindexed from 1)		L13 V19 Y76 C77 G80 L127
Annotation score1
Binding affinityBindingDB: IC50=106nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D120 K122 E124 N125 D138 T160
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:4fsz, PDBe:4fsz, PDBj:4fsz
PDBsum4fsz
PubMed
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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