Structure of PDB 5jzn Chain A Binding Site BS01

Receptor Information
>5jzn Chain A (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFQIPATITERYKVGRTIGDGNFAVVKECVERSTAREYALKIIKKSKCRG
KEHMIQNEVSILRRVKHPNIVLLIEEMDVPTELYLVMELVKGGDLFDAIT
STNKYTERDASGMLYNLASAIKYLHSLNIVHRDIKPENLLVYEHQDGSKS
LKLGDFGLATIVDGPLYTVCGTPTYVAPEIIAETGYGLKVDIWAAGVITY
ILLCGFPPFRGSDQEVLFDQILMGQVDFPSPYWDNVSDSAKELITMMLLV
DVDQRFSAVQVLEHPWVN
Ligand information
Ligand IDGUI
InChIInChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)
InChIKeyQQWUGDVOUVUTOY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1ccccc1Nc2nc(ncc2Cl)Nc3ccc(cc3OC)N5CCC(N4CCN(CC4)C)CC5)C(C)C
OpenEye OEToolkits 1.6.1CC(C)S(=O)(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C)Cl
CACTVS 3.352COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[S](=O)(=O)C(C)C)n2)N4CCC(CC4)N5CCN(C)CC5
FormulaC30 H40 Cl N7 O3 S
Name5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL)PIPERIDIN-1-YL]PHENYL]-N'-(2-PROPAN-2-YLSULFONYLPHENYL)PYRIMIDINE-2,4-DIAMINE;
4-[1-(4-{[5-CHLORO-4-({2-[(1-METHYLETHYL)SULFONYL]PHENYL}AMINO)PYRIMIDIN-2-YL]AMINO}-3-METHOXYPHENYL)PIPERIDIN-4-YL]-1-METHYLPIPERAZIN-1-IUM
ChEMBLCHEMBL509032
DrugBank
ZINCZINC000055760827
PDB chain5jzn 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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PDB5jzn Biochemical and Structural Insights into Doublecortin-like Kinase Domain 1.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		V404 K419 V468 G471 L518
Binding residue
(residue number reindexed from 1)		V26 K41 V90 G93 L140
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.96,IC50=1084nM
Enzymatic activity
Catalytic site (original residue number in PDB) D511 K513 E515 N516 D533 T550
Catalytic site (residue number reindexed from 1) D133 K135 E137 N138 D155 T172
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:5jzn, PDBe:5jzn, PDBj:5jzn
PDBsum5jzn
PubMed27545623
UniProtO15075|DCLK1_HUMAN Serine/threonine-protein kinase DCLK1 (Gene Name=DCLK1)

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