Structure of PDB 4fto Chain A Binding Site BS01

Receptor Information
>4fto Chain A (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPFVEDWDLVQTLGGEVQLAVNRVTEEAVAVKIVENIKKEICINKMLNHE
NVVKFYGHRIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVV
YLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCG
TLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYS
DWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPL
KK
Ligand information
Ligand ID3HK
InChIInChI=1S/C25H26N4O3/c1-30-22-15-20-19(14-23(22)32-10-2-7-29-8-11-31-12-9-29)13-21-24(27-28-25(20)21)18-5-3-17(16-26)4-6-18/h3-6,14-15H,2,7-13H2,1H3,(H,27,28)
InChIKeyVSCASMLRSQQEQP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc-2c(cc1OCCCN3CCOCC3)Cc4c2[nH]nc4c5ccc(cc5)C#N
ACDLabs 12.01N#Cc1ccc(cc1)c2nnc5c2Cc4cc(OCCCN3CCOCC3)c(OC)cc45
CACTVS 3.370COc1cc2c(Cc3c2[nH]nc3c4ccc(cc4)C#N)cc1OCCCN5CCOCC5
FormulaC25 H26 N4 O3
Name4-{7-methoxy-6-[3-(morpholin-4-yl)propoxy]-1,4-dihydroindeno[1,2-c]pyrazol-3-yl}benzonitrile
ChEMBLCHEMBL400689
DrugBank
ZINCZINC000028954431
PDB chain4fto 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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PDB4fto Crystal Structure of the CHK1
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L15 A36 K38 L84 C87 S88 G90 L137
Binding residue
(residue number reindexed from 1)		L13 A30 K32 L65 C68 S69 G71 L118
Annotation score1
Binding affinityBindingDB: IC50=3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D111 K113 E115 N116 D129 T151
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:4fto, PDBe:4fto, PDBj:4fto
PDBsum4fto
PubMed
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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