Structure of PDB 5uvc Chain A Binding Site BS01

Receptor Information
>5uvc Chain A (length=457) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKILLPEPSIRSVMQKYLEDRGEVTFEKIFSQKLGYLLFRDFCLNHLEEA
RPLVEFYEEIKKYEKLEVARSREIFDSYIMKELLAPPDLFQPYIEEICQN
LRGDVFQKFIESDKFTRFCQWKNVELNIHLTMNDFSVHRIIGRGGFGEVY
GCRKADTGKMYAMKCLDKKRIKMKQGETLALNERIMLSLVSTGDCPFIVC
MSYAFHTPDKLSFILDLMNGGDLHYHLSQHGVFSEADMRFYAAEIILGLE
HMHNRFVVYRDLKPANILLDEHGHVRISDLGLACDFSKKKPHASVGTHGY
MAPEVLQKGVAYDSSADWFSLGCMLFKLLRGHSPFRQHKTKDKHEIDRMT
LTMAVELPDSFSPELRSLLEGLLQRDVNRRLGCLGRGAQEVKESPFFRSL
DWQMVFLQKYPPPLIPPRGLDSDQELYRNFPLTISERWQQEVAETVFDTI
NAETDRL
Ligand information
Ligand ID8PV
InChIInChI=1S/C22H20N6O/c29-22(25-14-16-5-2-1-3-6-16)18-7-4-8-19(13-18)24-15-20-26-21(28-27-20)17-9-11-23-12-10-17/h1-13,24H,14-15H2,(H,25,29)(H,26,27,28)
InChIKeyXWJOKKXDMHSILW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CNC(=O)c2cccc(c2)NCc3[nH]c(nn3)c4ccncc4
CACTVS 3.385O=C(NCc1ccccc1)c2cccc(NCc3[nH]c(nn3)c4ccncc4)c2
ACDLabs 12.01N(Cc1ccccc1)C(=O)c2cccc(c2)NCc4nc(c3ccncc3)nn4
FormulaC22 H20 N6 O
NameN-benzyl-3-({[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)benzamide
ChEMBLCHEMBL4082775
DrugBank
ZINC
PDB chain5uvc Chain A Residue 600 [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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PDB5uvc 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.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		G200 V205 A218 K220 M274 L324 D335
Binding residue
(residue number reindexed from 1)		G144 V149 A162 K164 M218 L268 D279
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.21,IC50=6.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D317 K319 N322 D335 K344 T353
Catalytic site (residue number reindexed from 1) D261 K263 N266 D279 K288 T297
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5uvc, PDBe:5uvc, PDBj:5uvc
PDBsum5uvc
PubMed28699740
UniProtP25098|ARBK1_HUMAN Beta-adrenergic receptor kinase 1 (Gene Name=GRK2)

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