Structure of PDB 5wdy Chain B Binding Site BS03

Receptor Information
>5wdy Chain B (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELETKAVGMSNDGRFLKFDIEIGRGSFKTVYKGLDTETTVEVAWCELQLT
KSERQRFKEEAEMLKGLQHPNIVRFYDSWESTVKGKKCIVLVTELMTSGT
LKTYLKRFKVMKIKVLRSWCRQILKGLQFLHTRTPPIIHRDLKCDNIFIT
GPTGSVKIGDLGLATLKRTPEFMAPEMYAAAYDESVDVYAFGMCMLEMAT
SEYPYSECQNAAQIYRRVTSGSFDKVAIPEVKEIIEGCIRQNKDERYSIK
DLLNHAFFQ
Ligand information
Ligand IDA6S
InChIInChI=1S/C28H30FN3O/c1-33-25-9-5-8-21(14-25)27-16-24(12-13-31-27)32-19-22(26-11-10-23(29)15-28(26)32)18-30-17-20-6-3-2-4-7-20/h5,8-16,19-20,30H,2-4,6-7,17-18H2,1H3
InChIKeyMDKNOMUATKMYAA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cccc(c1)c2cc(ccn2)n3cc(c4c3cc(cc4)F)CNCC5CCCCC5
CACTVS 3.385COc1cccc(c1)c2cc(ccn2)n3cc(CNCC4CCCCC4)c5ccc(F)cc35
ACDLabs 12.01c1cc(F)cc4c1c(cn4c3ccnc(c2cccc(OC)c2)c3)CNCC5CCCCC5
FormulaC28 H30 F N3 O
Name1-cyclohexyl-N-({6-fluoro-1-[2-(3-methoxyphenyl)pyridin-4-yl]-1H-indol-3-yl}methyl)methanamine
ChEMBLCHEMBL4091128
DrugBank
ZINC
PDB chain5wdy Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5wdy Optimization of Allosteric With-No-Lysine (WNK) Kinase Inhibitors and Efficacy in Rodent Hypertension Models.
Resolution2.458 Å
Binding residue
(original residue number in PDB)		F265 E268 A269 L272 V281 F283 L299 T301 D368 L369
Binding residue
(residue number reindexed from 1)		F57 E60 A61 L64 V73 F75 L91 T93 D160 L161
Annotation score1
Binding affinityBindingDB: IC50=39nM
Enzymatic activity
Catalytic site (original residue number in PDB) D349 K351 D353 N354 D368 K375 T386
Catalytic site (residue number reindexed from 1) D141 K143 D145 N146 D160 K167 T169
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:5wdy, PDBe:5wdy, PDBj:5wdy
PDBsum5wdy
PubMed28771350
UniProtQ9H4A3|WNK1_HUMAN Serine/threonine-protein kinase WNK1 (Gene Name=WNK1)

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