Structure of PDB 6sgd Chain A Binding Site BS01

Receptor Information
>6sgd Chain A (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRAEDYEVLYTIGTGSYGRCQKIRRKSDGKILVWKELDYGSMTEAEKQML
VSEVNLLRELKHPNIVRYYDRIIDRTNTTLYIVMEYCEGGDLASVITKGT
KERQYLDEEFVLRVMTQLTLALKECHRLKPANVFLDGKQNVKLGDVGTPY
YMSPEQMNRMSYNEKSDIWSLGCLLYELCALMPPFTAFSQKELAGKIREG
KFRRIPYRYSDELNEIITRMLNLKDYHRPSVEEILENPLILEHHHHHH
Ligand information
Ligand IDLD5
InChIInChI=1S/C13H12N6O2S/c1-2-10-11-12(16-7-15-11)19-13(18-10)17-8-3-5-9(6-4-8)22(14,20)21/h2-7H,1H2,(H2,14,20,21)(H2,15,16,17,18,19)
InChIKeyKGGMBTYAIOMGPI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)c1ccc(Nc2nc(C=C)c3[nH]cnc3n2)cc1
OpenEye OEToolkits 2.0.7C=Cc1c2c(nc[nH]2)nc(n1)Nc3ccc(cc3)S(=O)(=O)N
FormulaC13 H12 N6 O2 S
Name4-[(6-ethenyl-7~{H}-purin-2-yl)amino]benzenesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain6sgd Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6sgd 2-Arylamino-6-ethynylpurines are cysteine-targeting irreversible inhibitors of Nek2 kinase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I14 C22 V35 M86 E87 Y88 C89 G92 F148
Binding residue
(residue number reindexed from 1)		I12 C20 V33 M84 E85 Y86 C87 G90 F134
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K143 A145 N146 D159 T179
Catalytic site (residue number reindexed from 1) K129 A131 N132 D145 T148
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:6sgd, PDBe:6sgd, PDBj:6sgd
PDBsum6sgd
PubMed33479670
UniProtP51955|NEK2_HUMAN Serine/threonine-protein kinase Nek2 (Gene Name=NEK2)

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