Structure of PDB 3krx Chain A Binding Site BS01

Receptor Information
>3krx Chain A (length=618) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKILLPEPSIRSVMQKYLEDRGEVTFEKIFSQKLGYLLFRDFCLNHLEEA
RPLVEFYEEIKKYEKLETEEERVARSREIFDSYIMKELLAHPFSKSATEH
VQGHLGKKQVPPDLFQPYIEEICQNLRGDVFQKFIESDKFTRFCQWKNVE
LNIHLTMNDFSVHRIIGRGGFGEVYGCRKADTGKMYAMKCLDKKRIKMKQ
GETLALNERIMLSLVSTGDCPFIVCMSYAFHTPDKLSFILDLMNGGDLHY
HLSQHGVFSEADMRFYAAEIILGLEHMHNRFVVYRDLKPANILLDEHGHV
RISDLGLACDFSKKKPHASVGTHGYMAPEVLQKGVAYDSSADWFSLGCML
FKLLRGHSPFRQHKTKDKHEIDRMTLTMAVELPDSFSPELRSLLEGLLQR
DVNRRLGCLGRGAQEVKESPFFRSLDWQMVFLQKYPPPLIPPREEDTKGI
KLLDSDQELYRNFPLTISERWQQEVAETVFDTINAETDRLEARKKAKNKQ
LGHEEDYALGKDCIMHGYMSKMWQRRYFYLFPNRLEWRGEGEAPQSLLTM
EEIQSVEETQIKERKCLLLKIRGGKQFILQCDSDPELVQWKKELRDAYRE
AQQLVQRVPKMKNKPRSP
Ligand information
Ligand IDBA1
InChIInChI=1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22-/m1/s1
InChIKeyXYUFCXJZFZPEJD-XMSQKQJNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)O[CH]3CCCNC[CH]3NC(=O)c4ccc(O)cc4
CACTVS 3.341OC(=O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c4ccc(O)cc4
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)O)C(=O)c2c(cc(cc2O)C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c4ccc(cc4)O)O)C(=O)O
ACDLabs 10.04O=C(O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)OC4CCCNCC4NC(=O)c3ccc(O)cc3
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)O)C(=O)c2c(cc(cc2O)C(=O)OC3CCCNCC3NC(=O)c4ccc(cc4)O)O)C(=O)O
FormulaC28 H26 N2 O10
NameBALANOL
ChEMBLCHEMBL60254
DrugBank
ZINCZINC000003871640
PDB chain3krx Chain A Residue 690 [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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PDB3krx Structure of human g protein-coupled receptor kinase 2 in complex with the kinase inhibitor balanol.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		G198 R199 G200 G201 F202 G203 V205 A218 K220 E239 D272 L273 A321 L324 S334 D335
Binding residue
(residue number reindexed from 1)		G167 R168 G169 G170 F171 G172 V174 A187 K189 E208 D241 L242 A290 L293 S303 D304
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.38,IC50=42nM
BindingDB: IC50=42nM
Enzymatic activity
Catalytic site (original residue number in PDB) D317 K319 N322 D335 K344 T353
Catalytic site (residue number reindexed from 1) D286 K288 N291 D304 K313 T322
Enzyme Commision number 2.7.11.15: [beta-adrenergic-receptor] kinase.
Gene Ontology
Molecular Function
GO:0001664 G protein-coupled receptor binding
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004703 G protein-coupled receptor kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0031694 alpha-2A adrenergic receptor binding
GO:0031755 Edg-2 lysophosphatidic acid receptor binding
GO:0047696 beta-adrenergic receptor kinase activity
Biological Process
GO:0002026 regulation of the force of heart contraction
GO:0002029 desensitization of G protein-coupled receptor signaling pathway
GO:0003108 negative regulation of the force of heart contraction by chemical signal
GO:0006468 protein phosphorylation
GO:0007165 signal transduction
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007213 G protein-coupled acetylcholine receptor signaling pathway
GO:0007217 tachykinin receptor signaling pathway
GO:0007507 heart development
GO:0016310 phosphorylation
GO:0018105 peptidyl-serine phosphorylation
GO:0019079 viral genome replication
GO:0031623 receptor internalization
GO:0033605 positive regulation of catecholamine secretion
GO:0045988 negative regulation of striated muscle contraction
GO:0046718 symbiont entry into host cell
GO:0060048 cardiac muscle contraction
GO:1901081 negative regulation of relaxation of smooth muscle
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0005929 cilium
GO:0016020 membrane
GO:0032473 cytoplasmic side of mitochondrial outer membrane
GO:0042995 cell projection
GO:0045202 synapse
GO:0098793 presynapse
GO:0098794 postsynapse

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3krx, PDBe:3krx, PDBj:3krx
PDBsum3krx
PubMed20128603
UniProtP25098|ARBK1_HUMAN Beta-adrenergic receptor kinase 1 (Gene Name=GRK2)

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