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Receptor Information

>8uap 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 ID

W2T

InChI

InChI=1S/C26H24ClFN4O3/c1-13-22(29-15(3)24(13)32-23(33)12-27)11-20-19-10-17(6-9-21(19)31-26(20)35)25(34)30-14(2)16-4-7-18(28)8-5-16/h4-11,14,29H,12H2,1-3H3,(H,30,34)(H,31,35)(H,32,33)/b20-11-/t14-/m1/s1

InChIKey

IDWBLFLYQVHAFH-LPKQHDGYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c([nH]c(c1NC(=O)CCl)C)C=C2c3cc(ccc3NC2=O)C(=O)NC(C)c4ccc(cc4)F
CACTVS 3.385	C[C@@H](NC(=O)c1ccc2NC(=O)C(=C\c3[nH]c(C)c(NC(=O)CCl)c3C)/c2c1)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7	Cc1c([nH]c(c1NC(=O)CCl)C)/C=C\2/c3cc(ccc3NC2=O)C(=O)N[C@H](C)c4ccc(cc4)F
ACDLabs 12.01	Fc1ccc(cc1)C(C)NC(=O)c1cc\2c(cc1)NC(=O)C/2=C/c1[NH]c(C)c(NC(=O)CCl)c1C
CACTVS 3.385	C[CH](NC(=O)c1ccc2NC(=O)C(=Cc3[nH]c(C)c(NC(=O)CCl)c3C)c2c1)c4ccc(F)cc4

Formula

C26 H24 Cl F N4 O3

Name

(3Z)-3-{[4-(2-chloroacetamido)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene}-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide

ChEMBL

DrugBank

ZINC

PDB chain

8uap Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8uap 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.
Resolution	2.5 Å
Binding residue (original residue number in PDB)	L192 K194 G195 G198 V200 K215 L263 M266 L318 D329 V472 Y473
Binding residue (residue number reindexed from 1)	L168 K170 G171 G174 V176 K191 L239 M242 L294 D305 V448 Y449
Annotation score	1

Enzyme Commision number

2.7.11.16: [G-protein-coupled receptor] kinase.

	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

PDB	RCSB:8uap, PDBe:8uap, PDBj:8uap
PDBsum	8uap
PubMed	38016297
UniProt	P34947\|GRK5_HUMAN G protein-coupled receptor kinase 5 (Gene Name=GRK5)

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Structure of PDB 8uap Chain A Binding Site BS01