Structure of PDB 4ftn Chain A Binding Site BS01

Receptor Information
>4ftn 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]
VPFVEDWDLVQTLGEVQLAVNRVTEEAVAVKIVNIKKEICINKMLNHENV
VKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAG
VVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKM
CGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQE
YSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNK
PLKK
Ligand information
Ligand ID2HK
InChIInChI=1S/C30H31N3O3/c1-35-27-18-23-17-26-29(22-7-5-20(6-8-22)21-9-11-24(34)12-10-21)31-32-30(26)25(23)19-28(27)36-16-15-33-13-3-2-4-14-33/h5-12,17-19,31-32,34H,2-4,13-16H2,1H3
InChIKeyDLRNUSDYANLOLU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Oc1ccc(cc1)c6ccc(C5=C4C(=C3C(C=C(OC)C(OCCN2CCCCC2)=C3)=C4)NN5)cc6
CACTVS 3.370COc1cc2cc3c([nH][nH]c3c2cc1OCCN4CCCCC4)c5ccc(cc5)c6ccc(O)cc6
OpenEye OEToolkits 1.7.6COc1cc2cc-3c([nH][nH]c3c2cc1OCCN4CCCCC4)c5ccc(cc5)c6ccc(cc6)O
FormulaC30 H31 N3 O3
Name4'-{6-methoxy-7-[2-(piperidin-1-yl)ethoxy]-1,2-dihydroindeno[1,2-c]pyrazol-3-yl}biphenyl-4-ol
ChEMBL
DrugBank
ZINCZINC000095921316
PDB chain4ftn 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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PDB4ftn Crystal Structure of the CHK1
Resolution2.02 Å
Binding residue
(original residue number in PDB)		Q13 L15 A36 E55 N59 V68 L84 E85 Y86 C87 G90 L137 D148 F149
Binding residue
(residue number reindexed from 1)		Q11 L13 A29 E38 N42 V51 L67 E68 Y69 C70 G73 L120 D131 F132
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D113 K115 E117 N118 D131 T153
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
View graph for
Biological Process
External links
PDB RCSB:4ftn, PDBe:4ftn, PDBj:4ftn
PDBsum4ftn
PubMed
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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