Structure of PDB 2wqo Chain A Binding Site BS01

Receptor Information
>2wqo Chain A (length=242) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRAEDYEVLYTIGTGRCQKIRRKSDGKILVWKELDYGSMTEAEKQMLVSE
VNLLRELKHPNIVRYYDRIIDRTNTTLYIVMEYCEGGDLASVITKGTKER
QYLDEEFVLRVMTQLTLALKECHRRLKPANVFLDGKQNVKLGDGTPYYMS
PEQMNRNEKSDIWSLGCLLYELCALMPPFTAFSQKELAGKIREGKFRRIP
YRYSDELNEIITRMLNLKDYHRPSVEEILENPLILEHHHHHH
Ligand information
Ligand IDVGK
InChIInChI=1S/C21H20N2O5/c1-26-17-9-14(10-18(27-2)19(17)28-3)15-8-16(20(22)23-11-15)12-4-6-13(7-5-12)21(24)25/h4-11H,1-3H3,(H2,22,23)(H,24,25)
InChIKeyMWVUNZGIJWXHFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)c1ccc(cc1)c2cc(cnc2N)c3cc(OC)c(OC)c(OC)c3
OpenEye OEToolkits 1.6.1COc1cc(cc(c1OC)OC)c2cc(c(nc2)N)c3ccc(cc3)C(=O)O
CACTVS 3.352COc1cc(cc(OC)c1OC)c2cnc(N)c(c2)c3ccc(cc3)C(O)=O
FormulaC21 H20 N2 O5
Name4-[2-AMINO-5-(3,4,5-TRIMETHOXYPHENYL)PYRIDIN-3-YL]BENZOIC ACID
ChEMBL
DrugBank
ZINCZINC000037868449
PDB chain2wqo 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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PDB2wqo An Autoinhibitory Tyrosine Motif in the Cell-Cycle- Regulated Nek7 Kinase is Released Through Binding of Nek9.
Resolution2.167 Å
Binding residue
(original residue number in PDB)		I14 C22 V35 K37 M86 C89 G92 F148 D159
Binding residue
(residue number reindexed from 1)		I12 C17 V30 K32 M81 C84 G87 F132 D143
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K143 A145 N146 D159 T179
Catalytic site (residue number reindexed from 1) K127 A129 N130 D143 T145
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
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Biological Process
External links
PDB RCSB:2wqo, PDBe:2wqo, PDBj:2wqo
PDBsum2wqo
PubMed19941817
UniProtP51955|NEK2_HUMAN Serine/threonine-protein kinase Nek2 (Gene Name=NEK2)

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