Structure of PDB 8uaq Chain A Binding Site BS01

Receptor Information
>8uaq Chain A (length=501) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKSKKWKEILKFPHISQCEDLRRTIDRDYCSLCDKQPIGRLLFRQFCETR
PGLECYIQFLDSVAEYEVTPDEKLGEKGKEIMTKYLTPKSPVFIAQVGQD
LVSQTEEKLLQKPCKELFSACAQSVHEYLRGEPFHEYLDSMFFDRFLQWK
WLERQPVTKNTFRQYRVLGKGGFGEVCACQVRATGKMYACKRLEKKRIKK
RKGESMALNEKQILEKVNSQFVVNLAYAYETKDALCLVLTIMNGGDLKFH
IYNMGNPGFEEERALFYAAEILCGLEDLHRENTVYRNLKPENILLDDYGH
IRISDLGLAVKIPEGDLIRGRVGTVGYMAPEVLNNQRYGLSPDYWGLGCL
IYEMIEGQSPFRGRKEKVKREEVDRRVLETEEVYSHKFSEEAKSICKMLL
TKDAKQRLGCQEEGAAEVKRHPFFRNMNFKRLEAGMLDPPFVPDPRAVYC
DHTDDDFYSKFSTGSVSIPWQNEMIETECFKELNVFGPNGTLPPDLNRNH
P
Ligand information
Ligand IDW3F
InChIInChI=1S/C30H27FN4O5/c1-15-24(32-17(3)26(15)35-30(39)27(36)25-5-4-12-40-25)14-22-21-13-19(8-11-23(21)34-29(22)38)28(37)33-16(2)18-6-9-20(31)10-7-18/h4-14,16,27,32,36H,1-3H3,(H,33,37)(H,34,38)(H,35,39)/b22-14-/t16-,27+/m1/s1
InChIKeyXSBCFLGDNDHVIP-ZQAWARHGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H](NC(=O)c1ccc2NC(=O)C(=C\c3[nH]c(C)c(NC(=O)[C@@H](O)c4occc4)c3C)/c2c1)c5ccc(F)cc5
OpenEye OEToolkits 2.0.7Cc1c([nH]c(c1NC(=O)C(c2ccco2)O)C)C=C3c4cc(ccc4NC3=O)C(=O)NC(C)c5ccc(cc5)F
ACDLabs 12.01O=C(Nc1c(C)c(/C=C2/c3cc(ccc3NC2=O)C(=O)NC(C)c2ccc(F)cc2)[NH]c1C)C(O)c1ccco1
OpenEye OEToolkits 2.0.7Cc1c([nH]c(c1NC(=O)[C@H](c2ccco2)O)C)/C=C\3/c4cc(ccc4NC3=O)C(=O)N[C@H](C)c5ccc(cc5)F
CACTVS 3.385C[CH](NC(=O)c1ccc2NC(=O)C(=Cc3[nH]c(C)c(NC(=O)[CH](O)c4occc4)c3C)c2c1)c5ccc(F)cc5
FormulaC30 H27 F N4 O5
Name(3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(4-{[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8uaq 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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PDB8uaq Development of a new class of potent and highly selective G protein-coupled receptor kinase 5 inhibitors and structural insight from crystal structures of inhibitor complexes.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L192 G195 G198 V200 K215 T264 I265 M266 N267 L318 S328 D329 V472 C474
Binding residue
(residue number reindexed from 1)		L168 G171 G174 V176 K191 T240 I241 M242 N243 L294 S304 D305 V448 C450
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.16: [G-protein-coupled 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:0005080 protein kinase C binding
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0005543 phospholipid binding
GO:0008289 lipid binding
GO:0047696 beta-adrenergic receptor kinase activity
Biological Process
GO:0006468 protein phosphorylation
GO:0006915 apoptotic process
GO:0007165 signal transduction
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007188 adenylate cyclase-modulating G protein-coupled receptor signaling pathway
GO:0007217 tachykinin receptor signaling pathway
GO:0008277 regulation of G protein-coupled receptor signaling pathway
GO:0008284 positive regulation of cell population proliferation
GO:0009966 regulation of signal transduction
GO:0016055 Wnt signaling pathway
GO:0016310 phosphorylation
GO:0043066 negative regulation of apoptotic process
GO:0045444 fat cell differentiation
GO:0046777 protein autophosphorylation
GO:0051726 regulation of cell cycle
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0016607 nuclear speck
GO:0031965 nuclear membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8uaq, PDBe:8uaq, PDBj:8uaq
PDBsum8uaq
PubMed38016297
UniProtP34947|GRK5_HUMAN G protein-coupled receptor kinase 5 (Gene Name=GRK5)

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