Structure of PDB 5drb Chain A Binding Site BS01

Receptor Information
>5drb Chain A (length=273) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKAVGMSNDGRFLKFDIEIGRGSFKTVYKGLDTETTVEVAWCELQDRKLT
KSERQRFKEEAEMLKGLQHPNIVRFYDSWESTVKGKKCIVLVTELMTSGT
LKTYLKRFKVMKIKVLRSWCRQILKGLQFLHTRTPPIIHRDLKCDNIFIT
GPTGSVKIGDLGLATLKRASFAKAVIGTPEFMAPEMYEEKYDESVDVYAF
GMCMLEMATSEYPYSECQNAAQIYRRVTSGVKPASFDKVAIPEVKEIIEG
CIRQNKDERYSIKDLLNHAFFQE
Ligand information
Ligand ID5FJ
InChIInChI=1S/C21H24F3N7O2/c1-20(2,3)27-17(32)15-11-25-12-31(15)14-6-8-30(9-7-14)16-5-4-13(10-26-16)18-28-29-19(33-18)21(22,23)24/h4-5,10-12,14H,6-9H2,1-3H3,(H,27,32)
InChIKeyHWSHOMMVLGBIDN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(C)NC(=O)c1cncn1C2CCN(CC2)c3ccc(cn3)c4nnc(o4)C(F)(F)F
CACTVS 3.385CC(C)(C)NC(=O)c1cncn1C2CCN(CC2)c3ccc(cn3)c4oc(nn4)C(F)(F)F
ACDLabs 12.01C(F)(F)(F)c1oc(nn1)c4cnc(N3CCC(n2c(C(NC(C)(C)C)=O)cnc2)CC3)cc4
FormulaC21 H24 F3 N7 O2
NameN-tert-butyl-1-(1-{5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyridin-2-yl}piperidin-4-yl)-1H-imidazole-5-carboxamide
ChEMBLCHEMBL5303497
DrugBank
ZINCZINC000575623808
PDB chain5drb 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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PDB5drb Small-molecule WNK inhibition regulates cardiovascular and renal function.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		G228 V235 A248 C250 L272 F283 T301 M304 F356 D368 L369 G370
Binding residue
(residue number reindexed from 1)		G20 V27 A40 C42 L64 F75 T93 M96 F148 D160 L161 G162
Annotation score1
Binding affinityMOAD: Kd=3.71nM
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 T178
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:5drb, PDBe:5drb, PDBj:5drb
PDBsum5drb
PubMed27595330
UniProtQ9JIH7|WNK1_RAT Serine/threonine-protein kinase WNK1 (Gene Name=Wnk1)

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