Structure of PDB 4wbo Chain A Binding Site BS01

Receptor Information
>4wbo Chain A (length=497) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PASRDRKYLARLKLPPLSKCEALRESLDLGFEGMCLEQPIGKRLFQQFLR
THEQHGPALQLWKDIEDYDTADDALRPQKAQALRAAYLEPQAQLFCSFLD
AETVARARAGAGDGLFQPLLRAVLAHLGQAPFQEFLDSLYFLRFLQWKWL
EAQPMGEDWFLDFRVLGRGGFGEVFACQMKATGKLYACKKLNKKRLKKRK
GYQGAMVEKKILAKVHSRFIVSLAYAFETKTDLCLVMTIMNGGDIRYHIY
NVDEDNPGFQEPRAIFYTAQIVSGLEHLHQRNIIYRDLKPENVLLDDDGN
VRISDLGLAVELKAGQTKTKGYAGTPGFMAPELLLGEEYDFSVDYFALGV
TLYEMIAARGPFRARGEKVENKELKQRVLEQAVTYPDKFSPASKDFCEAL
LQKDPEKRLGFRDGSCDGLRTHPLFRDISWRQLEAGMLTPPFVPDSRTVY
AKNIKGVAFEKADTEFFQEFASGTCPIPWQEEMIETGVFGDLNVWRP
Ligand information
Ligand IDANW
InChIInChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)
InChIKeySGRYPYWGNKJSDL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)c1ccc2c(c1)C(=O)c3cc(c(nc3O2)N)C(=O)O
CACTVS 3.352CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(O)=O
ACDLabs 11.02O=C(O)c1cc2C(=O)c3cc(ccc3Oc2nc1N)C(C)C
FormulaC16 H14 N2 O4
Name2-amino-7-(1-methylethyl)-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid
ChEMBLCHEMBL1096
DrugBankDB01025
ZINCZINC000000000928
PDB chain4wbo 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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PDB4wbo Identification and characterization of amlexanox as a g protein-coupled receptor kinase 5 inhibitor.
Resolution2.81 Å
Binding residue
(original residue number in PDB)		L193 A214 M267 L321 A478
Binding residue
(residue number reindexed from 1)		L166 A187 M240 L294 A451
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.20,IC50=63.10uM
Enzymatic activity
Catalytic site (original residue number in PDB) D314 K316 E318 N319 D332 A341 T352
Catalytic site (residue number reindexed from 1) D287 K289 E291 N292 D305 A314 T325
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
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4wbo, PDBe:4wbo, PDBj:4wbo
PDBsum4wbo
PubMed25340299
UniProtP28327|GRK1_BOVIN Rhodopsin kinase GRK1 (Gene Name=GRK1)

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