Structure of PDB 4pni Chain A Binding Site BS01

Receptor Information
>4pni Chain A (length=492) 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
NIAFEKADTEFFQEFASGTCPIPWQEEMIETGVFGDLNVWRP
Ligand information
Ligand IDKQQ
InChIInChI=1S/C27H32N8O3S/c1-27(2)8-10-35(21(36)14-34(3)4)19-13-18(20(38-5)12-16(19)27)31-26-32-24-15(6-9-29-24)25(33-26)30-17-7-11-39-22(17)23(28)37/h6-7,9,11-13H,8,10,14H2,1-5H3,(H2,28,37)(H3,29,30,31,32,33)
InChIKeyYNSCKPCDFIDINW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc2c(cc1Nc3nc4[nH]ccc4c(Nc5ccsc5C(N)=O)n3)N(CCC2(C)C)C(=O)CN(C)C
OpenEye OEToolkits 1.9.2CC1(CCN(c2c1cc(c(c2)Nc3nc4c(cc[nH]4)c(n3)Nc5ccsc5C(=O)N)OC)C(=O)CN(C)C)C
ACDLabs 12.01O=C(N2c1cc(c(OC)cc1C(C)(C)CC2)Nc4nc(Nc3c(scc3)C(=O)N)c5ccnc5n4)CN(C)C
FormulaC27 H32 N8 O3 S
Name3-[(2-{[1-(N,N-dimethylglycyl)-6-methoxy-4,4-dimethyl-1,2,3,4-tetrahydroquinolin-7-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide
ChEMBLCHEMBL463931
DrugBank
ZINCZINC000044386931
PDB chain4pni 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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PDB4pni Identification and structure-function analysis of subfamily selective g protein-coupled receptor kinase inhibitors.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		L193 F198 V201 A214 T265 M267 N268 G270 D271 L321 R474 T475
Binding residue
(residue number reindexed from 1)		L164 F169 V172 A185 T236 M238 N239 G241 D242 L292 R445 T446
Annotation score1
Binding affinityMOAD: ic50=0.125uM
PDBbind-CN: -logKd/Ki=6.09,IC50=0.81uM
BindingDB: IC50=130nM
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

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4pni, PDBe:4pni, PDBj:4pni
PDBsum4pni
PubMed25238254
UniProtP28327|GRK1_BOVIN Rhodopsin kinase GRK1 (Gene Name=GRK1)

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