Structure of PDB 5jqh Chain A Binding Site BS01

Receptor Information
>5jqh Chain A (length=391) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NIFEMLRIDEFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQM
GETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTG
TWDAYAADEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYF
ITSLACADLVMGLAVVPFGAAHILTKTWTFGNFWCEFWTSIDVLCVTASI
ETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQM
HWYRATHQEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSR
VFQEAKRQLDKFALKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNL
IRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLR
Ligand information
Ligand IDCAU
InChIInChI=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
InChIKeyBQXQGZPYHWWCEB-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)NCC(COc1cccc2c1c3ccccc3[nH]2)O
OpenEye OEToolkits 1.5.0CC(C)NC[C@@H](COc1cccc2c1c3ccccc3[nH]2)O
CACTVS 3.341CC(C)NC[CH](O)COc1cccc2[nH]c3ccccc3c12
CACTVS 3.341CC(C)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12
ACDLabs 10.04OC(CNC(C)C)COc3cccc2c3c1c(cccc1)n2
FormulaC18 H22 N2 O2
Name(2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol;
(S)-Carazolol
ChEMBL
DrugBankDB07543
ZINCZINC000001567835
PDB chain5jqh Chain A Residue 1401 [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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PDB5jqh Allosteric nanobodies reveal the dynamic range and diverse mechanisms of G-protein-coupled receptor activation.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		W1109 D1113 V1114 F1193 S1203 S1204 W1286 F1289 F1290 N1312 Y1316
Binding residue
(residue number reindexed from 1)		W188 D192 V193 F272 S282 S283 W334 F337 F338 N360 Y364
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E876
Catalytic site (residue number reindexed from 1) E10
Enzyme Commision number 3.2.1.17: lysozyme.
Gene Ontology
Molecular Function
GO:0003796 lysozyme activity
GO:0004930 G protein-coupled receptor activity
GO:0004941 beta2-adrenergic receptor activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0006940 regulation of smooth muscle contraction
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007189 adenylate cyclase-activating G protein-coupled receptor signaling pathway
GO:0009253 peptidoglycan catabolic process
GO:0016998 cell wall macromolecule catabolic process
GO:0031640 killing of cells of another organism
GO:0042742 defense response to bacterium
GO:0044659 viral release from host cell by cytolysis
GO:0097746 blood vessel diameter maintenance
Cellular Component
GO:0016020 membrane
GO:0030430 host cell cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5jqh, PDBe:5jqh, PDBj:5jqh
PDBsum5jqh
PubMed27409812
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P07550|ADRB2_HUMAN Beta-2 adrenergic receptor (Gene Name=ADRB2)

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