Structure of PDB 3d4s Chain A Binding Site BS01

Receptor Information
>3d4s Chain A (length=439) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLV
MGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIWTLCVIAVDR
YFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEA
INCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLN
IFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGR
NTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINM
VFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITT
FRTGTWDAYKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLI
RKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCL
Ligand information
Ligand IDTIM
InChIInChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyBLJRIMJGRPQVNF-JTQLQIEISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)NC[C@@H](COc1c(nsn1)N2CCOCC2)O
CACTVS 3.341CC(C)(C)NC[C@H](O)COc1nsnc1N2CCOCC2
ACDLabs 10.04OC(COc1nsnc1N2CCOCC2)CNC(C)(C)C
CACTVS 3.341CC(C)(C)NC[CH](O)COc1nsnc1N2CCOCC2
OpenEye OEToolkits 1.5.0CC(C)(C)NCC(COc1c(nsn1)N2CCOCC2)O
FormulaC13 H24 N4 O3 S
Name(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;
Timolol maleate
ChEMBLCHEMBL499
DrugBankDB00373
ZINCZINC000000002176
PDB chain3d4s Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3d4s A specific cholesterol binding site is established by the 2.8 A structure of the human beta2-adrenergic receptor.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D113 V114 V117 W286 F290 N293 N312
Binding residue
(residue number reindexed from 1)		D82 V83 V86 W383 F387 N390 N409
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E1011 D1020
Catalytic site (residue number reindexed from 1) E209 D218
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:3d4s, PDBe:3d4s, PDBj:3d4s
PDBsum3d4s
PubMed18547522
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P07550|ADRB2_HUMAN Beta-2 adrenergic receptor (Gene Name=ADRB2)

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