Structure of PDB 6sk9 Chain A Binding Site BS01

Receptor Information
>6sk9 Chain A (length=240) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RAEDYEVLYTIGTRCQKIRRKSDGKILVWKELDYGSMTEAEKQMLVSEVN
LLRELKHPNIVRYYDRIIDRTNTTLYIVMEYCEGGDLASVITKGTKERQY
LDEEFVLRVMTQLTLALKECHRRLKPANVFLDGKQNVKLGDFGTPYYMSP
EQMNNEKSDIWSLGCLLYELCALMPPFTAFSQKELAGKIREGKFRRIPYR
YSDELNEIITRMLNLKDYHRPSVEEILENPLILEHHHHHH
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 chain6sk9 Chain A Residue 301 [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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PDB6sk9 Nek7 conformational flexibility and inhibitor binding probed through protein engineering of the R-spine.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G15 T16 C22 M86 E87 Y88 C89 G92 D93 F148
Binding residue
(residue number reindexed from 1)		G12 T13 C15 M79 E80 Y81 C82 G85 D86 F130
Annotation score1
Binding affinityMOAD: ic50=1.42uM
Enzymatic activity
Catalytic site (original residue number in PDB) K143 A145 N146 D159 T179
Catalytic site (residue number reindexed from 1) K125 A127 N128 D141 T144
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:6sk9, PDBe:6sk9, PDBj:6sk9
PDBsum6sk9
PubMed32242624
UniProtP51955|NEK2_HUMAN Serine/threonine-protein kinase Nek2 (Gene Name=NEK2)

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