Structure of PDB 6sgh Chain A Binding Site BS01

Receptor Information
>6sgh Chain A (length=238) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRAEDYEVLYTIGTGRCQKIRRKSDGKILVWKELDYGSMTEAEKQMLVSE
VNLLRELKHPNIVRYYDRIIDRTNTTLYIVMEYCEGGDLASVITKGTKER
QYLDEEFVLRVMTQLTLALKECHRLKPANVFLDGKQNVKLGDYYMSPEQM
NYNEKSDIWSLGCLLYELCALMPPFTAFSQKELAGKIREGKFRRIPYRYS
DELNEIITRMLNLKDYHRPSVEEILENPLILEHHHHHH
Ligand information
Ligand IDLCW
InChIInChI=1S/C15H14N6O/c1-2-11-13-14(18-8-17-13)21-15(20-11)19-10-5-3-9(4-6-10)7-12(16)22/h2-6,8H,1,7H2,(H2,16,22)(H2,17,18,19,20,21)
InChIKeyLSWHKQJKPIFFMY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C=Cc1c2c([nH]cn2)nc(n1)Nc3ccc(cc3)CC(=O)N
CACTVS 3.385NC(=O)Cc1ccc(Nc2nc3[nH]cnc3c(C=C)n2)cc1
FormulaC15 H14 N6 O
Name2-[4-[(6-ethenyl-9~{H}-purin-2-yl)amino]phenyl]ethanamide
ChEMBL
DrugBank
ZINC
PDB chain6sgh 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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PDB6sgh 2-Arylamino-6-ethynylpurines are cysteine-targeting irreversible inhibitors of Nek2 kinase.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		I14 C22 V35 E87 Y88 C89 G92 F148
Binding residue
(residue number reindexed from 1)		I12 C17 V30 E82 Y83 C84 G87 F131
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K143 A145 N146 D159
Catalytic site (residue number reindexed from 1) K126 A128 N129 D142
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:6sgh, PDBe:6sgh, PDBj:6sgh
PDBsum6sgh
PubMed33479670
UniProtP51955|NEK2_HUMAN Serine/threonine-protein kinase Nek2 (Gene Name=NEK2)

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