Structure of PDB 8edh Chain A Binding Site BS01

Receptor Information
>8edh Chain A (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVATSPSGRFLKFDIELGRGAFKTVYKGLDTETWVEVAWCELQDRKLTKA
EQQRFKEEAEMLKGLQHPNIVRFYDSWESILKGKKCIVLVTELMTSGTLK
TYLKRFKVMKPKVLRSWCRQILKGLQFLHTRTPPIIHRDLKCDNIFITGP
TGSVKIGDLGLATLMEFMAPEMYYDESVDVYAFGMCMLEMATSEYPYSEC
QNAAQIYRKVTSGIKPASFNKVTDPEVKEIIEGCIRQNKSERLSIRDLLN
HAFFA
Ligand information
Ligand IDWGK
InChIInChI=1S/C20H26N2O4/c1-5-26-20(23)14-6-8-22(9-7-14)18-10-13(2)19-16(21-18)11-15(24-3)12-17(19)25-4/h10-12,14H,5-9H2,1-4H3
InChIKeyQMSAXOQPCCJWDP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)C1CCN(CC1)c2cc(c3c(n2)cc(cc3OC)OC)C
ACDLabs 12.01O=C(OCC)C1CCN(CC1)c1nc2cc(OC)cc(OC)c2c(C)c1
CACTVS 3.385CCOC(=O)C1CCN(CC1)c2cc(C)c3c(OC)cc(OC)cc3n2
FormulaC20 H26 N2 O4
Nameethyl 1-(5,7-dimethoxy-4-methylquinolin-2-yl)piperidine-4-carboxylate
ChEMBL
DrugBank
ZINCZINC000016671363
PDB chain8edh Chain A Residue 1901 [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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PDB8edh Identification of a Class of WNK Isoform-Specific Inhibitors Through High-Throughput Screening.
Resolution3.111 Å
Binding residue
(original residue number in PDB)		K159 C176 V207 T227 M230 G293 D294 L295 L297
Binding residue
(residue number reindexed from 1)		K23 C40 V71 T91 M94 G157 D158 L159 L161
Annotation score1
Enzymatic activity
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8edh, PDBe:8edh, PDBj:8edh
PDBsum8edh
PubMed36712947
UniProtQ9BYP7|WNK3_HUMAN Serine/threonine-protein kinase WNK3 (Gene Name=WNK3)

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