Structure of PDB 4wnk Chain A Binding Site BS01

Receptor Information
>4wnk Chain A (length=499) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGKSKKWKEILKFPHINQCEDLRRTIDRDYCSLCDKQPVGRLLFRQFCET
RPGLESYIQFLDSVAEYEVTPDEKLGEKGKEIMTKYLTPKSPVFITQVGR
DLVSQTEEKLLQKPCKELFSACVQSVHDYLRGEPFHEYLDSMYFDRFLQW
KWLERQPVTKNTFRQYRVLGKGGFGEVCACQVRATGKMYACKRLEKKRIK
KRKGESMALNEKQILEKVNSRFVVNLAYAYETKDALCLVLTIMNGGDLKF
HIYNMGNPGFEEERALFYAAEILCGLEDLHHENIVYRDLKPENILLDDYG
HIRISDLGLAVKIPEGDLIRGRVGTVGYMAPEVLNNQRYGLSPDYWGLGC
LIYEMIEGQSPFRGRKEKVKREEVDRRVLETEEVYSHKFSEEAKSICKML
LTKDAKQRLGCQEEGAAEVKRHPFFRNMNFKRLEAGMLDPPFVPDPRAVY
HTDDDFYSKFSTGSVPIPWQSEMIETECFKELNVFGPHGTLSPDLNRSH
Ligand information
Ligand ID453
InChIInChI=1S/C26H22FN7O3/c1-14-22(25(36)32-17-6-8-21-16(10-17)12-30-34-21)23(33-26(37)31-14)15-5-7-20(27)19(11-15)24(35)29-13-18-4-2-3-9-28-18/h2-12,23H,13H2,1H3,(H,29,35)(H,30,34)(H,32,36)(H2,31,33,37)/t23-/m0/s1
InChIKeyBLMBNKDQXGINRE-QHCPKHFHSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc2ccc(cc2C(=O)NCc1ncccc1)C5NC(=O)NC(=C5C(=O)Nc3cc4c(cc3)nnc4)C
OpenEye OEToolkits 1.9.2CC1=C(C(NC(=O)N1)c2ccc(c(c2)C(=O)NCc3ccccn3)F)C(=O)Nc4ccc5c(c4)cn[nH]5
CACTVS 3.385CC1=C([CH](NC(=O)N1)c2ccc(F)c(c2)C(=O)NCc3ccccn3)C(=O)Nc4ccc5[nH]ncc5c4
CACTVS 3.385CC1=C([C@@H](NC(=O)N1)c2ccc(F)c(c2)C(=O)NCc3ccccn3)C(=O)Nc4ccc5[nH]ncc5c4
OpenEye OEToolkits 1.9.2CC1=C([C@@H](NC(=O)N1)c2ccc(c(c2)C(=O)NCc3ccccn3)F)C(=O)Nc4ccc5c(c4)cn[nH]5
FormulaC26 H22 F N7 O3
Name(4S)-4-{4-fluoro-3-[(pyridin-2-ylmethyl)carbamoyl]phenyl}-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain4wnk Chain A Residue 701 [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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PDB4wnk Crystal Structure of G Protein-coupled Receptor Kinase 5 in Complex with a Rationally Designed Inhibitor.
Resolution2.42 Å
Binding residue
(original residue number in PDB)		G193 K194 G195 F197 G198 V200 A213 K215 M230 I265 M266 E315 N316 L318 D329
Binding residue
(residue number reindexed from 1)		G170 K171 G172 F174 G175 V177 A190 K192 M207 I242 M243 E292 N293 L295 D306
Annotation score1
Binding affinityMOAD: ic50=0.38uM
PDBbind-CN: -logKd/Ki=6.42,IC50=0.38uM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 E315 N316 D329 E338 T348
Catalytic site (residue number reindexed from 1) D288 K290 E292 N293 D306 E315 T325
Enzyme Commision number 2.7.11.16: [G-protein-coupled receptor] kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004703 G protein-coupled receptor kinase activity
GO:0005524 ATP binding
GO:0008289 lipid binding
Biological Process
GO:0006468 protein phosphorylation
GO:0006915 apoptotic process
GO:0007165 signal transduction
GO:0009966 regulation of signal transduction
GO:0016055 Wnt signaling pathway
GO:0016310 phosphorylation
GO:0043066 negative regulation of apoptotic process
GO:0046777 protein autophosphorylation
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005886 plasma membrane

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4wnk, PDBe:4wnk, PDBj:4wnk
PDBsum4wnk
PubMed26032411
UniProtP43249|GRK5_BOVIN G protein-coupled receptor kinase 5 (Gene Name=GRK5)

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