Structure of PDB 7kx6 Chain A Binding Site BS01

Receptor Information
>7kx6 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]
QIPATITERYKVGRTIGDFAVVKECVERSTAREYALKIIKKSKHMIQNEV
SILRRVKHPNIVLLIEEMDVPTELYLVMELVKGGDLFDAITSTNKYTERD
ASGMLYNLASAIKYLHSLNIVHRDIKPENLLVYEHQDGSKSLKLGDFGLA
TIVDGPLYTVCGTPTYVAPEIIAETGYGLKVDIWAAGVITYILLCGFPPF
RGSQEVLFDQILMGQVDFPSPYWDNVSDSAKELITMMLLVDVDQRFSAVQ
VLEHPWVN
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 A 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 E466 V468 L518 G532 D533
Binding residue
(residue number reindexed from 1)		I16 E79 V81 L131 G145 D146
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

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Molecular Function
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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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