Structure of PDB 7kx8 Chain B Binding Site BS01

Receptor Information
>7kx8 Chain B (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FQIPATITERYKVGRTIGFAVVKECVERSTAREYALKIIKKSKCRGKEHM
IQNEVSILRRVKHPNIVLLIEEMDVPTELYLVMELVKGGDLFDAKYTERD
ASGMLYNLASAIKYLHSLNIVHRDIKPENLLVYEHKSLKLGDFGLATIVD
GPLYTVCGTPTYVAPEIIAETGYGLKVDIWAAGVITYILLCGFPPFRGEV
LFDQILMGQVDFPSPYWDNVSDSAKELITMMLLVDVDQRFSAVQVLEHPW
V
Ligand information
Ligand IDX8J
InChIInChI=1S/C26H31N7O2/c1-5-33-22-17-27-26(29-24(22)31(3)21-9-7-6-8-19(21)25(33)34)28-20-11-10-18(16-23(20)35-4)32-14-12-30(2)13-15-32/h6-11,16-17H,5,12-15H2,1-4H3,(H,27,28,29)
InChIKeyREPCEIPSIPNRSG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN1c2cnc(nc2N(c3ccccc3C1=O)C)Nc4ccc(cc4OC)N5CCN(CC5)C
ACDLabs 12.01n3c(Nc2c(cc(N1CCN(C)CC1)cc2)OC)ncc4c3N(C)c5c(C(N4CC)=O)cccc5
CACTVS 3.385CCN1C(=O)c2ccccc2N(C)c3nc(Nc4ccc(cc4OC)N5CCN(C)CC5)ncc13
FormulaC26 H31 N7 O2
Name5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
ChEMBLCHEMBL4634326
DrugBank
ZINC
PDB chain7kx8 Chain B Residue 701 [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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PDB7kx8 Structural basis for small molecule targeting of Doublecortin Like Kinase 1 with DCLK1-IN-1.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		I396 V404 A417 M465 E466 V468 K469 G471 L518
Binding residue
(residue number reindexed from 1)		I17 V22 A35 M83 E84 V86 K87 G89 L131
Annotation score1
Binding affinityBindingDB: IC50=3.0nM
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7kx8, PDBe:7kx8, PDBj:7kx8
PDBsum7kx8
PubMed34545159
UniProtO15075|DCLK1_HUMAN Serine/threonine-protein kinase DCLK1 (Gene Name=DCLK1)

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