Structure of PDB 4l9i Chain A Binding Site BS01

Receptor Information
>4l9i Chain A (length=504) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRDRKYLARLKLPPLSKCEALRESLDLGFEGMCLEQPIGKRLFQQFLRTH
EQHGPALQLWKDIEDYDTADDALRPQKAQALRAAYLEPQAQLFCSFLDAE
TVARARAGAGDGLFQPLLRAVLAHLGQAPFQEFLDSLYFLRFLQWKWLEA
QPMGEDWFLDFRVLGRGGFGEVFACQMKATGKLYACKKLNKKRLKKRKGY
QGAMVEKKILAKVHSRFIVSLAYAFETKTDLCLVMTIMNGGDIRYHIYNV
DEDNPGFQEPRAIFYTAQIVSGLEHLHQRNIIYRDLKPENVLLDDDGNVR
ISDLGLAVELKAGQTKTKGYAGTPGFMAPELLLGEEYDFSVDYFALGVTL
YEMIAARGPFRARGEKVENKELKQRVLEQAVTYPDKFSPASKDFCEALLQ
KDPEKRLGFRDGSCDGLRTHPLFRDISWRQLEAGMLTPPFVPDSRTVYAK
NIQDVGAFSTVKGVAFEKADTEFFQEFASGTCPIPWQEEMIETGVFGDLN
VWRP
Ligand information
Ligand ID8PR
InChIInChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
InChIKeyAHOUBRCZNHFOSL-YOEHRIQHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1cc(ccc1C2CCNCC2COc3ccc4c(c3)OCO4)F
CACTVS 3.370Fc1ccc(cc1)[CH]2CCNC[CH]2COc3ccc4OCOc4c3
CACTVS 3.370Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3
OpenEye OEToolkits 1.7.2c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)F
ACDLabs 12.01Fc1ccc(cc1)C2CCNCC2COc3ccc4OCOc4c3
FormulaC19 H20 F N O3
NameParoxetine;
(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine
ChEMBLCHEMBL490
DrugBankDB00715
ZINCZINC000000527386
PDB chain4l9i 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4l9i Structural and functional analysis of g protein-coupled receptor kinase inhibition by paroxetine and a rationally designed analog.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		R195 V201 A214 T265 M267 D271 E318 L321
Binding residue
(residue number reindexed from 1)		R166 V172 A185 T236 M238 D242 E289 L292
Annotation score1
Binding affinityMOAD: Kd=13uM
PDBbind-CN: -logKd/Ki=4.89,Kd=13uM
BindingDB: IC50=398100nM
Enzymatic activity
Catalytic site (original residue number in PDB) D314 K316 E318 N319 D332 A341 T352
Catalytic site (residue number reindexed from 1) D285 K287 E289 N290 D303 A312 T323
Enzyme Commision number 2.7.11.14: rhodopsin 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:0005515 protein binding
GO:0005524 ATP binding
GO:0050254 rhodopsin kinase activity
Biological Process
GO:0006468 protein phosphorylation
GO:0007165 signal transduction
GO:0007601 visual perception
GO:0009966 regulation of signal transduction
GO:0016310 phosphorylation
GO:0022400 regulation of opsin-mediated signaling pathway
GO:0046777 protein autophosphorylation
Cellular Component
GO:0001750 photoreceptor outer segment
GO:0005737 cytoplasm
GO:0016020 membrane
GO:0042995 cell projection
GO:0097381 photoreceptor disc membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4l9i, PDBe:4l9i, PDBj:4l9i
PDBsum4l9i
PubMed24220010
UniProtP28327|GRK1_BOVIN Rhodopsin kinase GRK1 (Gene Name=GRK1)

[Back to BioLiP]