Structure of PDB 6iql Chain A Binding Site BS01

Receptor Information
>6iql Chain A (length=341) Species: 562,10090 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAAALVGGVLLIGLVLAGNSLVCVSVASERTLQTPTNYFIVSLAAADLLL
AVLVLPLFVYSEVQGGVWLLSPRLCDTLMAMDVMLCTASIWNLCAISVDR
FVAVTGQCQLLLIAATWLLSAAVASPVVCGLNDVPGRDPENRDYVVYSSV
CSFFLPCILMLLLYWATFRGLRRWEADLEDNWETLNDNLKVIEKADNAAQ
VKDALTKMRAAALDAQKAKDFRHGFDILVGQIDDALKLANEGKVKEAQAA
AEQLKTTRNAYIQKYLKITGRERKAMRVLAVVVGAFLVCWTPFFVVHITR
ALCPACFVSPRLVSAVTWLGYVNSALNPIIYTIFNAEFRSV
Ligand information
Ligand IDL74
InChIInChI=1S/C18H19ClN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)
InChIKeyOGJGQVFWEPNYSB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(c[nH]c2nc1)CN3CCN(CC3)c4ccc(cc4)Cl
CACTVS 3.385Clc1ccc(cc1)N2CCN(CC2)Cc3c[nH]c4ncccc34
ACDLabs 12.01c2cc1c(cnc1nc2)CN3CCN(CC3)c4ccc(Cl)cc4
FormulaC18 H19 Cl N4
Name3-{[4-(4-chlorophenyl)piperazin-1-yl]methyl}-1H-pyrrolo[2,3-b]pyridine
ChEMBLCHEMBL267014
DrugBank
ZINCZINC000095803215
PDB chain6iql Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6iql Crystal structure of dopamine receptor D4 bound to the subtype selective ligand, L745870.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		S91 G96 W98 D112 V113 F330 F331
Binding residue
(residue number reindexed from 1)		S61 G66 W68 D82 V83 F293 F294
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.37,Ki=0.43nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0004952 dopamine neurotransmitter receptor activity
GO:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007195 adenylate cyclase-inhibiting dopamine receptor signaling pathway
GO:0022900 electron transport chain
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6iql, PDBe:6iql, PDBj:6iql
PDBsum6iql
PubMed31750832
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P51436

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