Structure of PDB 4ftr Chain A Binding Site BS01

Receptor Information
>4ftr Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPFVEDWDLVQTLGEYGEVQLAVNRVTEEAVAVKIVENIKKEICINKMLN
HENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQ
LMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERL
LNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSD
SCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDR
WYNKPLKK
Ligand information
Ligand ID5HK
InChIInChI=1S/C24H22N4O5/c1-27(2)23(29)11-14-4-8-18-20(10-14)26-24(30)17-7-5-15(12-19(17)25-18)16-6-9-21(28(31)32)22(13-16)33-3/h4-10,12-13,25H,11H2,1-3H3,(H,26,30)
InChIKeyFDMSWGUJFDPKLS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)C(=O)Cc1ccc2c(c1)NC(=O)c3ccc(cc3N2)c4ccc(c(c4)OC)[N+](=O)[O-]
CACTVS 3.370COc1cc(ccc1[N+]([O-])=O)c2ccc3C(=O)Nc4cc(CC(=O)N(C)C)ccc4Nc3c2
ACDLabs 12.01[O-][N+](=O)c1ccc(cc1OC)c4cc3Nc2c(cc(cc2)CC(=O)N(C)C)NC(=O)c3cc4
FormulaC24 H22 N4 O5
Name2-[3-(3-methoxy-4-nitrophenyl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]-N,N-dimethylacetamide
ChEMBLCHEMBL562875
DrugBank
ZINCZINC000034072671
PDB chain4ftr 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4ftr Crystal Structure of the CHK1
Resolution2.25 Å
Binding residue
(original residue number in PDB)		Q13 Y20 V23 K38 Y86 C87 G90 L137 D148
Binding residue
(residue number reindexed from 1)		Q11 Y16 V19 K34 Y73 C74 G77 L124 D135
Annotation score1
Binding affinityBindingDB: IC50=6nM,Ki=6nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D117 K119 E121 N122 D135 T157
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:4ftr, PDBe:4ftr, PDBj:4ftr
PDBsum4ftr
PubMed
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

[Back to BioLiP]