Structure of PDB 9ijd Chain R Binding Site BS01

Receptor Information

>9ijd Chain R (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ALLALAVLATVGGNLLVIVAIAWTPRLQTMTNVFVTSLAAADLVMGLLVV
PPAATLALTGHWPLGATGCELWTSVDVLCVTASIWTLCALAVDRYLAVTN
PLRYGALVTKRCARTAVVLVWVVSAAVSFAPIMNMPYVLLSSSVSFYLPL
LVMLFVYARVFVVATRQLRLLRGELGRFRALCTLGLIMGTFTLCWLPFFL
ANVLRALGGPSLVPGPAFLALNWLGYANSAFNPLIYCRSPDFRSAFRRLL
CR

Ligand information

Ligand ID

CAU

InChI

InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3/t13-/m0/s1

InChIKey

BQXQGZPYHWWCEB-ZDUSSCGKSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)NCC(COc1cccc2c1c3ccccc3[nH]2)O
OpenEye OEToolkits 1.5.0	CC(C)NC[C@@H](COc1cccc2c1c3ccccc3[nH]2)O
CACTVS 3.341	CC(C)NC[CH](O)COc1cccc2[nH]c3ccccc3c12
CACTVS 3.341	CC(C)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12
ACDLabs 10.04	OC(CNC(C)C)COc3cccc2c3c1c(cccc1)n2

Formula

C18 H22 N2 O2

Name

(2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol;
(S)-Carazolol

PDB chain

9ijd Chain R Residue 401 [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	9ijd Molecular Mechanism of the beta 3AR Agonist Activity of a beta-Blocker.
Resolution	2.76 Å
Binding residue (original residue number in PDB)	W113 V121 S208 S212 F308 F309 N312 N332 Y336
Binding residue (residue number reindexed from 1)	W72 V80 S141 S145 F198 F199 N202 N222 Y226
Annotation score	1

External links

PDB	RCSB:9ijd, PDBe:9ijd, PDBj:9ijd
PDBsum	9ijd
PubMed	39046191
UniProt	P13945\|ADRB3_HUMAN Beta-3 adrenergic receptor (Gene Name=ADRB3)

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