Structure of PDB 2xk3 Chain A Binding Site BS01

Receptor Information
>2xk3 Chain A (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRAEDYEVLYTIGTRCQKIRRKSDGKILVWKELDYGSMTEAEKQMLVSEV
NLLRELKHPNIVRYYDRIIDRTNTTLYIVMEYCEGGDLASVITKGTKERQ
YLDEEFVLRVMTQLTLALKECHRRSRDLKPANVFLDGKQNVKLGDFGVGT
PYYMSPEQMNRNEKSDIWSLGCLLYELCALMPPFTAFSQKELAGKIREGK
FRRIPYRYSDELNEIITRMLNLKDYHRPSVEEILENPLILEHHHHHH
Ligand information
Ligand IDXK3
InChIInChI=1S/C17H21N3O2S/c1-2-10-7-8-23-15(10)13-9-19-16(18)14(20-13)11-3-5-12(6-4-11)17(21)22/h7-9,11-12H,2-6H2,1H3,(H2,18,19)(H,21,22)/t11-,12-
InChIKeyQTTNDIPJKXHHFL-HAQNSBGRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CCc1ccsc1c2cnc(c(n2)C3CCC(CC3)C(=O)O)N
CACTVS 3.352CCc1ccsc1c2cnc(N)c(n2)[C@H]3CC[C@@H](CC3)C(O)=O
ACDLabs 10.04O=C(O)C3CCC(c2nc(c1sccc1CC)cnc2N)CC3
CACTVS 3.352CCc1ccsc1c2cnc(N)c(n2)[CH]3CC[CH](CC3)C(O)=O
FormulaC17 H21 N3 O2 S
Name4-[3-AMINO-6-(3-ETHYLTHIOPHEN-2-YL)PYRAZIN-2-YL]CYCLOHEXANE-1-CARBOXYLIC ACID
ChEMBL
DrugBank
ZINC
PDB chain2xk3 Chain A Residue 1280 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xk3 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 E87 C89 G92 F148 D159 F160
Binding residue
(residue number reindexed from 1)		I12 C16 V29 E81 C83 G86 F134 D145 F146
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.68,IC50=2.1uM
Enzymatic activity
Catalytic site (original residue number in PDB) D141 K143 A145 N146 D159 T179
Catalytic site (residue number reindexed from 1) D127 K129 A131 N132 D145 T150
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:2xk3, PDBe:2xk3, PDBj:2xk3
PDBsum2xk3
PubMed20936789
UniProtP51955|NEK2_HUMAN Serine/threonine-protein kinase Nek2 (Gene Name=NEK2)

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