Structure of PDB 5we8 Chain A Binding Site BS03

Receptor Information
>5we8 Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKAVGMSNDGRFLKFDIEIGRGSFKTVYKGLDTETTVEVAWCELQDRKLT
KSERQRFKEEAEMLKGLQHPNIVRFYDSWESTCIVLVTELMTSGTLKTYL
KRFKVMKIKVLRSWCRQILKGLQFLHTRTPPIIHRDLKCDNIFITGPTGS
VKIGDLGLATLKRADFAKSVIGTPEFMAPEMYAAAYDESVDVYAFGMCML
EMATSEYPYSECQNAAQIYRRVTSGVKPASFDKVAIPEVKEIIEGCIRQN
KDERYSIKDLLNHAFFQEET
Ligand information
Ligand IDA7Y
InChIInChI=1S/C29H28ClN3O2/c1-32(23-14-15-33(19-23)18-20-10-12-22(30)13-11-20)29(34)26-17-28(21-6-5-7-24(16-21)35-2)31-27-9-4-3-8-25(26)27/h3-13,16-17,23H,14-15,18-19H2,1-2H3/t23-/m1/s1
InChIKeyUPCGOPZWVBKZPL-HSZRJFAPSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c5(ccc(CN1CC(CC1)N(C)C(c4c2ccccc2nc(c3cc(ccc3)OC)c4)=O)cc5)Cl
OpenEye OEToolkits 2.0.6CN(C1CCN(C1)Cc2ccc(cc2)Cl)C(=O)c3cc(nc4c3cccc4)c5cccc(c5)OC
CACTVS 3.385COc1cccc(c1)c2cc(C(=O)N(C)[CH]3CCN(C3)Cc4ccc(Cl)cc4)c5ccccc5n2
OpenEye OEToolkits 2.0.6CN([C@@H]1CCN(C1)Cc2ccc(cc2)Cl)C(=O)c3cc(nc4c3cccc4)c5cccc(c5)OC
CACTVS 3.385COc1cccc(c1)c2cc(C(=O)N(C)[C@@H]3CCN(C3)Cc4ccc(Cl)cc4)c5ccccc5n2
FormulaC29 H28 Cl N3 O2
NameN-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide
ChEMBLCHEMBL4083340
DrugBank
ZINC
PDB chain5we8 Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5we8 Optimization of Allosteric With-No-Lysine (WNK) Kinase Inhibitors and Efficacy in Rodent Hypertension Models.
Resolution2.006 Å
Binding residue
(original residue number in PDB)		L252 F265 E268 L272 F283 L299 I345 D368 L369 G370 A372 L374
Binding residue
(residue number reindexed from 1)		L44 F57 E60 L64 F75 L86 I132 D155 L156 G157 A159 L161
Annotation score1
Binding affinityBindingDB: IC50=750nM
Enzymatic activity
Catalytic site (original residue number in PDB) D349 K351 D353 N354 D368 K375 T386
Catalytic site (residue number reindexed from 1) D136 K138 D140 N141 D155 K162 T173
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:5we8, PDBe:5we8, PDBj:5we8
PDBsum5we8
PubMed28771350
UniProtQ9H4A3|WNK1_HUMAN Serine/threonine-protein kinase WNK1 (Gene Name=WNK1)

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