Structure of PDB 7kx6 Chain B Binding Site BS01

Receptor Information
>7kx6 Chain B (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPATITERYKVGRTIGDGNFAVVKECVERSTAREYALKIIKKSRGKEHMI
QNEVSILRRVKHPNIVLLIEEMDVPTELYLVMELVKGGDLFDAITSTNKY
TERDASGMLYNLASAIKYLHSLNIVHRDIKPENLLVSLKLGDFGLATIVD
GPLYTVCGTPTYVAPEIIAETGYGLKVDIWAAGVITYILLCGFPPFRGSQ
EVLFDQILMGQVDFPSPYWDNVSDSAKELITMMLLVDVDQRFSAVQVLEH
PWVN
Ligand information
Ligand IDX7Y
InChIInChI=1S/C25H29N7O2/c1-29-11-13-32(14-12-29)17-9-10-19(22(15-17)34-4)27-25-26-16-21-23(28-25)30(2)20-8-6-5-7-18(20)24(33)31(21)3/h5-10,15-16H,11-14H2,1-4H3,(H,26,27,28)
InChIKeyDDTPGANIPBKTNU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c3n2)N5CCN(C)CC5
ACDLabs 12.01n3c(Nc2c(cc(N1CCN(C)CC1)cc2)OC)ncc4c3N(C)c5c(C(N4C)=O)cccc5
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(c5ccccc5C(=O)N4C)C
FormulaC25 H29 N7 O2
Name2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
ChEMBLCHEMBL1673039
DrugBank
ZINCZINC000066066276
PDB chain7kx6 Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7kx6 Structural basis for small molecule targeting of Doublecortin Like Kinase 1 with DCLK1-IN-1.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		I396 V404 M465 E466 L467 V468 K469 G471 L518
Binding residue
(residue number reindexed from 1)		I15 V23 M82 E83 L84 V85 K86 G88 L135
Annotation score1
Binding affinityBindingDB: Kd=1.2nM,IC50=11nM
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:7kx6, PDBe:7kx6, PDBj:7kx6
PDBsum7kx6
PubMed34545159
UniProtO15075|DCLK1_HUMAN Serine/threonine-protein kinase DCLK1 (Gene Name=DCLK1)

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