Structure of PDB 5m51 Chain A Binding Site BS01

Receptor Information
>5m51 Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRAEDYEVLYTIGTGSYGRCQKIRRKSDGKILVWKELDYGSMTEAEKQML
VSEVNLLRELKHPNIVRYYDRIIDRTNTTLYIVMEYCEGGDLASVITKGT
KERQYLDEEFVLRVMTQLTLALKECHRRSDGGHTVLHRDLKPANVFLDGK
QNVKLGDFVGTPYYMSPEQMNRMSYNEKSDIWSLGCLLYELCALMPPFTA
FSQKELAGKIREGKFRRIPYRYSDELNEIITRMLNLKDYHRPSVEEILEN
PLILEHHHHH
Ligand information
Ligand IDNU6
InChIInChI=1S/C19H22N6O2/c20-16(26)13-7-4-8-14(9-13)23-19-24-17-15(21-11-22-17)18(25-19)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,20,26)(H2,21,22,23,24,25)
InChIKeyXAOVCENYRWWHPR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)C(=O)N
CACTVS 3.385NC(=O)c1cccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)c1
FormulaC19 H22 N6 O2
Name3-[[6-(cyclohexylmethoxy)-9~{H}-purin-2-yl]amino]benzamide
ChEMBLCHEMBL4742985
DrugBank
ZINCZINC000584905644
PDB chain5m51 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5m51 Structure-guided design of purine-based probes for selective Nek2 inhibition.
Resolution1.899 Å
Binding residue
(original residue number in PDB)		K37 E87 Y88 C89 F148
Binding residue
(residue number reindexed from 1)		K35 E85 Y86 C87 F146
Annotation score1
Binding affinityMOAD: ic50=19uM
PDBbind-CN: -logKd/Ki=4.72,IC50=19uM
Enzymatic activity
Catalytic site (original residue number in PDB) D141 K143 A145 N146 D159 T179
Catalytic site (residue number reindexed from 1) D139 K141 A143 N144 D157 T161
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:5m51, PDBe:5m51, PDBj:5m51
PDBsum5m51
PubMed27833088
UniProtP51955|NEK2_HUMAN Serine/threonine-protein kinase Nek2 (Gene Name=NEK2)

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