Structure of PDB 6ibl Chain B Binding Site BS04

Receptor Information
>6ibl Chain B (length=391) Species: 9103,83333 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKIIHLTDDSFDTDVLKADGAILVDFWAEWSGPSKMIAPILDEIADEYQG
KLTVAKLNIDQNPGTAPKYGIRGIPTLLLFKNGEVAATKVGALSKGQLKE
FLDANLAEAKVMSLLMALVVLLIVAGNVLVIAAIGSTQRLQTLTNLFITS
LACADLVVGLLVVPFGATLVVRGTWLWGSFLCELWTSLDVLCVTASIETL
CVIAIDRYLAITSPFRYQSLMTRARAKVIICTVWAISALVSFLPIMMHWW
RDEDPQALKCYQDPGCCDFVTNRAYAIASSIISFYIPLLIMIFVYLRVYR
EAKEQIRKIDRASAMKEHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNRD
LVPDWLFVAFNWLGYANSAMNPIIYCRSPDFRKAFKRLLAF
Ligand information
Ligand ID2CV
InChIInChI=1S/C18H37NO7/c1-2-3-4-5-6-7-8-9-16(24)19(10-11-20)12-14(22)17(25)18(26)15(23)13-21/h14-15,17-18,20-23,25-26H,2-13H2,1H3/t14-,15+,17-,18+/m1/s1
InChIKeyITEIKACYSCODFV-ATLSCFEFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CCCCCCCCCC(=O)N(CCO)CC(C(C(C(CO)O)O)O)O
OpenEye OEToolkits 1.6.1CCCCCCCCCC(=O)N(CCO)C[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O
CACTVS 3.352CCCCCCCCCC(=O)N(CCO)C[CH](O)[CH](O)[CH](O)[CH](O)CO
CACTVS 3.352CCCCCCCCCC(=O)N(CCO)C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO
FormulaC18 H37 N O7
NameHEGA-10
ChEMBL
DrugBank
ZINCZINC000058660490
PDB chain6ibl Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ibl Molecular basis of beta-arrestin coupling to formoterol-bound beta1-adrenoceptor.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L289 G293
Binding residue
(residue number reindexed from 1)		L321 G325
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0004935 adrenergic receptor activity
GO:0004940 beta1-adrenergic receptor activity
GO:0005515 protein binding
GO:0015035 protein-disulfide reductase activity
GO:0015036 disulfide oxidoreductase activity
GO:0030337 DNA polymerase processivity factor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007189 adenylate cyclase-activating G protein-coupled receptor signaling pathway
GO:0045454 cell redox homeostasis
GO:0045823 positive regulation of heart contraction
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016020 membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6ibl, PDBe:6ibl, PDBj:6ibl
PDBsum6ibl
PubMed32555462
UniProtP07700|ADRB1_MELGA Beta-1 adrenergic receptor (Gene Name=ADRB1);
P0AA25|THIO_ECOLI Thioredoxin 1 (Gene Name=trxA)

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