Structure of PDB 7uos Chain A Binding Site BS01

Receptor Information
>7uos Chain A (length=271) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVGMSNDGRFLKFDIEIGRGSFKTVYKGLDTETTVEVAWCELQDRKLTKS
ERQRFKEEAEMLKGLQHPNIVRFYDSWESTVKGKKCIVLVTELMTSGTLK
TYLKRFKVMKIKVLRSWCRQILKGLQFLHTRTPPIIHRDLKCDNIFITGP
TGSVKIGDLGLATLKRASFAKAVIGTPEFMAPEMYEEKYDESVDVYAFGM
CMLEMATSEYPYSECQNAAQIYRRVTSGVKPASFDKVAIPEVKEIIEGCI
RQNKDERYSIKDLLNHAFFQE
Ligand information
Ligand IDWIB
InChIInChI=1S/C13H15BrCl2N2O4S/c14-13(15,16)23(21,22)10-6-7-11(12(8-10)18(19)20)17-9-4-2-1-3-5-9/h6-9,17H,1-5H2
InChIKeyREBZZEDLLSTDTN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1S(=O)(=O)C(Cl)(Cl)Br)[N+](=O)[O-])NC2CCCCC2
CACTVS 3.385[O-][N+](=O)c1cc(ccc1NC2CCCCC2)[S](=O)(=O)C(Cl)(Cl)Br
ACDLabs 12.01BrC(Cl)(Cl)S(=O)(=O)c1ccc(NC2CCCCC2)c(c1)[N+]([O-])=O
FormulaC13 H15 Br Cl2 N2 O4 S
Name4-[bromo(dichloro)methanesulfonyl]-N-cyclohexyl-2-nitroaniline
ChEMBLCHEMBL5178104
DrugBank
ZINCZINC000027475012
PDB chain7uos Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7uos Structure of WNK1 inhibitor complex
Resolution2.9 Å
Binding residue
(original residue number in PDB)		I227 G228 K233 V281 T301 F356 D368
Binding residue
(residue number reindexed from 1)		I17 G18 K23 V71 T91 F146 D158
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:7uos, PDBe:7uos, PDBj:7uos
PDBsum7uos
PubMed
UniProtQ9JIH7|WNK1_RAT Serine/threonine-protein kinase WNK1 (Gene Name=Wnk1)

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