Structure of PDB 5tf9 Chain A Binding Site BS01

Receptor Information
>5tf9 Chain A (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KAVGMSNDGRFLKFDIEIGRGSFKTVYKGLDTETTVEVAWCELQDRKLTK
SERQRFKEEAEMLKGLQHPNIVRFYDSWESTVKCIVLVTELMTSGTLKTY
LKRFKVMKIKVLRSWCRQILKGLQFLHTRTPPIIHRDLKCDNIFITGPTG
SVKIGDLGLATLKGTPEFMAPEMYAAAYDESVDVYAFGMCMLEMATSEYP
YSECQNAAQIYRRVTSGVKPASFDKVAIPEVKEIIEGCIRQNKDERYSIK
DLLNHAFFQEET
Ligand information
Ligand ID7AV
InChIInChI=1S/C26H22ClN3O2S/c1-28-26-29-22(16-33-26)18-8-11-23-19(14-18)12-13-30(23)25(31)21-4-2-3-5-24(21)32-15-17-6-9-20(27)10-7-17/h2-11,14,16H,12-13,15H2,1H3,(H,28,29)
InChIKeyGOAZOFMNXDONAU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CNc1nc(cs1)c2ccc3c(c2)CCN3C(=O)c4ccccc4OCc5ccc(cc5)Cl
CACTVS 3.385CNc1scc(n1)c2ccc3N(CCc3c2)C(=O)c4ccccc4OCc5ccc(Cl)cc5
ACDLabs 12.01c1c5c(ccc1c2csc(n2)NC)N(C(c3ccccc3OCc4ccc(cc4)Cl)=O)CC5
FormulaC26 H22 Cl N3 O2 S
Name{2-[(4-chlorophenyl)methoxy]phenyl}{5-[2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydro-1H-indol-1-yl}methanone
ChEMBLCHEMBL4100485
DrugBank
ZINCZINC000584905016
PDB chain5tf9 Chain A Residue 501 [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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PDB5tf9 Discovery and Characterization of Allosteric WNK Kinase Inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L252 F265 E268 V281 F283 L299 D368 L369 G370 A372
Binding residue
(residue number reindexed from 1)		L43 F56 E59 V72 F74 L87 D156 L157 G158 A160
Annotation score1
Binding affinityMOAD: Kd=4.4uM
BindingDB: IC50=420nM
Enzymatic activity
Catalytic site (original residue number in PDB) D349 K351 D353 N354 D368 K375 T386
Catalytic site (residue number reindexed from 1) D137 K139 D141 N142 D156 K163 T165
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:5tf9, PDBe:5tf9, PDBj:5tf9
PDBsum5tf9
PubMed27712055
UniProtQ9H4A3|WNK1_HUMAN Serine/threonine-protein kinase WNK1 (Gene Name=WNK1)

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