Structure of PDB 7kxw Chain B Binding Site BS01

Receptor Information
>7kxw Chain B (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPATITERYKVGRTIFAVVKECVERSTAREYALKIIKKSKGKEHMIQNEV
SILRRVKHPNIVLLIEEMDVPTELYLVMELVKGGDLFDAITSTNKYTERD
ASGMLYNLASAIKYLHSLNIVHRDIKPENLLVYEHQDGSKSLKLGDFGLA
TIVDGPLYTVCGTPTYVAPEIIAETGYGLKVDIWAAGVITYILLCGFPPF
RGSQEVLFDQILMGQVDFPSPYWDNVSDSAKELITMMLLVDVDQRFSAVQ
VLEHPWVND
Ligand information
Ligand IDXBD
InChIInChI=1S/C26H28F3N7O2/c1-33-10-12-35(13-11-33)17-8-9-19(22(14-17)38-3)31-25-30-15-21-23(32-25)34(2)20-7-5-4-6-18(20)24(37)36(21)16-26(27,28)29/h4-9,14-15H,10-13,16H2,1-3H3,(H,30,31,32)
InChIKeyOQFCHSFVWSLDAO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n3c(Nc2ccc(N1CCN(C)CC1)cc2OC)ncc4c3N(C)c5ccccc5C(N4CC(F)(F)F)=O
CACTVS 3.385COc1cc(ccc1Nc2ncc3N(CC(F)(F)F)C(=O)c4ccccc4N(C)c3n2)N5CCN(C)CC5
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(c5ccccc5C(=O)N4CC(F)(F)F)C
FormulaC26 H28 F3 N7 O2
Name2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5-(2,2,2-trifluoroethyl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
ChEMBLCHEMBL4639395
DrugBank
ZINC
PDB chain7kxw 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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PDB7kxw Structural basis for small molecule targeting of Doublecortin Like Kinase 1 with DCLK1-IN-1.
Resolution3.002 Å
Binding residue
(original residue number in PDB)		V449 M465 E466 V468 G471 N516 L518 G532
Binding residue
(residue number reindexed from 1)		V62 M78 E79 V81 G84 N129 L131 G145
Annotation score1
Binding affinityBindingDB: IC50=17nM
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:7kxw, PDBe:7kxw, PDBj:7kxw
PDBsum7kxw
PubMed34545159
UniProtO15075|DCLK1_HUMAN Serine/threonine-protein kinase DCLK1 (Gene Name=DCLK1)

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