Structure of PDB 5uuu Chain A Binding Site BS01

Receptor Information
>5uuu Chain A (length=414) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KILLPEPSIRSVMQKYLEDRGEVTFEKIFSQKLGYLLFRDFCLNNLRGDV
FQKFIESDKFTRFCQWKNVELNIHLTMNDFSVHRIIGRGGFGEVYGCRKA
DTGKMYAMKCLDKKRIKMKQGETLALNERIMLSLVSTGDCPFIVCMSYAF
HTPDKLSFILDLMNGGDLHYHLSQHGVFSEADMRFYAAEIILGLEHMHNR
FVVYRDLKPANILLDEHGHVRISDLGLACDFSKKKPHASVGTHGYMAPEV
LQKGVAYDSSADWFSLGCMLFKLLRGHSPFRQHKTKDKHEIDRMTLTMAV
ELPDSFSPELRSLLEGLLQRDVNRRLGCLGRGAQEVKESPFFRSLDWQMV
FLQKYPPPLIPPRGEVEDTKGIKLLDSDQELYRNFPLTISERWQQEVAET
VFDTINAETDRLEA
Ligand information
Ligand IDQRW
InChIInChI=1S/C24H21F3N6O/c1-33-21(31-32-22(33)16-9-11-28-12-10-16)15-29-19-7-4-6-17(13-19)23(34)30-14-18-5-2-3-8-20(18)24(25,26)27/h2-13,29H,14-15H2,1H3,(H,30,34)
InChIKeyWFOVEDJTASPCIR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1ccccc1CNC(=O)c4cc(NCc3nnc(c2ccncc2)n3C)ccc4
OpenEye OEToolkits 1.7.0Cn1c(nnc1c2ccncc2)CNc3cccc(c3)C(=O)NCc4ccccc4C(F)(F)F
CACTVS 3.370Cn1c(CNc2cccc(c2)C(=O)NCc3ccccc3C(F)(F)F)nnc1c4ccncc4
FormulaC24 H21 F3 N6 O
Name3-({[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)-N-[2-(trifluoromethyl)benzyl]benzamide
ChEMBLCHEMBL1738877
DrugBank
ZINCZINC000038226912
PDB chain5uuu Chain A Residue 601 [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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PDB5uuu Design, Synthesis, and Evaluation of the Highly Selective and Potent G-Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		R199 G200 F202 G203 V205 A218 K220 L222 L235 A236 E239 M274 L324 G337
Binding residue
(residue number reindexed from 1)		R88 G89 F91 G92 V94 A107 K109 L111 L124 A125 E128 M163 L213 G226
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.74,IC50=18nM
BindingDB: EC50=10000nM,IC50=18nM
Enzymatic activity
Catalytic site (original residue number in PDB) D317 K319 N322 D335 K344 T353
Catalytic site (residue number reindexed from 1) D206 K208 N211 D224 K233 T242
Enzyme Commision number 2.7.11.15: [beta-adrenergic-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
Biological Process
GO:0006468 protein phosphorylation
GO:0007165 signal transduction

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Molecular Function
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Biological Process
External links
PDB RCSB:5uuu, PDBe:5uuu, PDBj:5uuu
PDBsum5uuu
PubMed28699740
UniProtP25098|ARBK1_HUMAN Beta-adrenergic receptor kinase 1 (Gene Name=GRK2)

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