Structure of PDB 4fst Chain A Binding Site BS01

Receptor Information
>4fst Chain A (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPFVEDWDLVQTLGGEVQLAVNRVTEEAVAVKIVNIKKEICINKMLNHEN
VVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMA
GVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNK
MCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQ
EYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYN
KPLK
Ligand information
Ligand IDHK4
InChIInChI=1S/C21H18N2O4/c1-25-18-8-12(5-7-17(18)24)4-6-16-15-9-13-10-19(26-2)20(27-3)11-14(13)21(15)23-22-16/h5,7-8,10-11,24H,9H2,1-3H3,(H,22,23)
InChIKeyMPWLZTAOZDBWMH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(ccc1O)C#Cc2c3c(n[nH]2)-c4cc(c(cc4C3)OC)OC
CACTVS 3.370COc1cc(ccc1O)C#Cc2[nH]nc3c2Cc4cc(OC)c(OC)cc34
ACDLabs 12.01Oc4ccc(C#Cc1c3c(nn1)c2cc(OC)c(OC)cc2C3)cc4OC
FormulaC21 H18 N2 O4
Name4-[(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethynyl]-2-methoxyphenol
ChEMBLCHEMBL248396
DrugBank
ZINCZINC000028954390
PDB chain4fst 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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PDB4fst Crystal Structure of the CHK1
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L15 A36 E55 N59 V68 L84 E85 Y86 C87 G90 L137 D148 F149
Binding residue
(residue number reindexed from 1)		L13 A30 E39 N43 V52 L68 E69 Y70 C71 G74 L121 D132 F133
Annotation score1
Binding affinityBindingDB: IC50=5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D114 K116 E118 N119 D132 T154
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
View graph for
Biological Process
External links
PDB RCSB:4fst, PDBe:4fst, PDBj:4fst
PDBsum4fst
PubMed
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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