Structure of PDB 2xk6 Chain A Binding Site BS01

Receptor Information
>2xk6 Chain A (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RAEDYEVLYTIGRCQKIRRKSDGKILVWKELDYGSMTEAEKQMLVSEVNL
LRELKHPNIVRYYDRIIDRTNTTLYIVMEYCEGGDLASVITKGTKERQYL
DEEFVLRVMTQLTLALKECHRRSRDLKPANVFLDGKQNVKLGDVGTPYYM
SPEQMNRNEKSDIWSLGCLLYELCALMPPFTAFSQKELAGKIREGKFRRI
PYRYSDELNEIITRMLNLKDYHRPSVEEILENPLILEHHHHHH
Ligand information
Ligand IDEQH
InChIInChI=1S/C18H21N3O2S/c19-17-15(11-3-5-12(6-4-11)18(22)23)21-14(9-20-17)16-13(7-8-24-16)10-1-2-10/h7-12H,1-6H2,(H2,19,20)(H,22,23)/t11-,12+
InChIKeyUESQMXBXMMVHBA-TXEJJXNPSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Nc1ncc(nc1[C@H]2CC[C@H](CC2)C(O)=O)c3sccc3C4CC4
OpenEye OEToolkits 1.6.1c1csc(c1C2CC2)c3cnc(c(n3)C4CCC(CC4)C(=O)O)N
CACTVS 3.352Nc1ncc(nc1[CH]2CC[CH](CC2)C(O)=O)c3sccc3C4CC4
ACDLabs 10.04O=C(O)C4CCC(c3nc(c1sccc1C2CC2)cnc3N)CC4
FormulaC18 H21 N3 O2 S
Namecis-4-[3-amino-6-(3-cyclopropylthiophen-2-yl)pyrazin-2-yl]cyclohexanecarboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain2xk6 Chain A Residue 1280 [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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PDB2xk6 Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I14 C22 V35 K37 Y70 M86 E87 Y88 C89 E90 G92 D93 F148
Binding residue
(residue number reindexed from 1)		I11 C14 V27 K29 Y62 M78 E79 Y80 C81 E82 G84 D85 F132
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.80,IC50=1.6uM
Enzymatic activity
Catalytic site (original residue number in PDB) D141 K143 A145 N146 D159 T179
Catalytic site (residue number reindexed from 1) D125 K127 A129 N130 D143 T146
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2xk6, PDBe:2xk6, PDBj:2xk6
PDBsum2xk6
PubMed20936789
UniProtP51955|NEK2_HUMAN Serine/threonine-protein kinase Nek2 (Gene Name=NEK2)

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