Structure of PDB 6s73 Chain A Binding Site BS01

Receptor Information
>6s73 Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALRPDMGYNTLANFRIEKKIGRGQFSEVYRAACLLDGVPVALKKVQIFDL
MDAKARADCIKEIDLHKQLNHPNVIKFYASFIEDNELNIVLELADAGDLS
RMIKHFKKQKRLIPERTVWKYFVQLCSALEHMHSRRVMHRDIKPANVFIT
ATGVVKLGDFGLGRLVGTPYYMSPERIHENGYNFKSDIWSLGCLLYEMAA
LQSPFYGDKMNLYSLCKKIEQCDYPPLPSDHYSEELRQLVNMCINPDPEK
RPDVTYVYDVAKRMHACTA
Ligand information
Ligand IDF9N
InChIInChI=1S/C23H33N7O3S/c1-30(2)13-7-12-26-34(31,32)19-11-6-10-18(14-19)27-23-28-21-20(24-16-25-21)22(29-23)33-15-17-8-4-3-5-9-17/h6,10-11,14,16-17,26H,3-5,7-9,12-13,15H2,1-2H3,(H2,24,25,27,28,29)
InChIKeyPEEXIAQHZDNIBT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(C)CCCNS(=O)(=O)c1cccc(c1)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3
CACTVS 3.385CN(C)CCCN[S](=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)c1
FormulaC23 H33 N7 O3 S
Name3-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N}-[3-(dimethylamino)propyl]benzenesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain6s73 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6s73 Nek7 conformational flexibility and inhibitor binding probed through protein engineering of the R-spine.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		I40 R50 A114 D115 G117 A165 F168
Binding residue
(residue number reindexed from 1)		I20 R30 A94 D95 G97 A145 F148
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D161 K163 A165 N166 D179 T199
Catalytic site (residue number reindexed from 1) D141 K143 A145 N146 D159 T168
Enzyme Commision number 2.7.11.34: NEK6-subfamily protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0044024 histone H2AS1 kinase activity
GO:0046872 metal ion binding
GO:0106310 protein serine kinase activity
GO:0140677 molecular function activator activity
Biological Process
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0007346 regulation of mitotic cell cycle
GO:0016310 phosphorylation
GO:0032206 positive regulation of telomere maintenance
GO:0035865 cellular response to potassium ion
GO:0051225 spindle assembly
GO:1900227 positive regulation of NLRP3 inflammasome complex assembly
Cellular Component
GO:0000922 spindle pole
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005813 centrosome
GO:0005815 microtubule organizing center
GO:0005856 cytoskeleton
GO:0005874 microtubule

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6s73, PDBe:6s73, PDBj:6s73
PDBsum6s73
PubMed32242624
UniProtQ8TDX7|NEK7_HUMAN Serine/threonine-protein kinase Nek7 (Gene Name=NEK7)

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