Structure of PDB 4qkx Chain A Binding Site BS01

Receptor Information
>4qkx Chain A (length=454) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAENLYFQGNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAA
KSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLD
AVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQT
PNRAKRVITTFRTGTWDAYAADEVWVVGMGIVMSLIVLAIVFGNVLVITA
IAKFERLQTVTNYFITSLACADLVMGLAVVPFGAACILTKTWTFGNFWCE
FWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMV
WIVSGLTSFLPIQMHWYRATHQEAINCYAEETCCDFFTNQAYAIASSIVS
FYVPLVIMVFVYSRVFQEAKRQLQKFALKEHKALKTLGIIMGTFTLCWLP
FFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQE
LLCL
Ligand information
Ligand ID35V
InChIInChI=1S/C19H25NO5S/c1-24-19-10-13(2-5-18(19)25-8-9-26)6-7-20-12-17(23)14-3-4-15(21)16(22)11-14/h2-5,10-11,17,20-23,26H,6-9,12H2,1H3/t17-/m0/s1
InChIKeyABMSPPLJHILUDP-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(ccc1OCCS)CCNC[C@@H](c2ccc(c(c2)O)O)O
ACDLabs 12.01O(c1ccc(cc1OC)CCNCC(O)c2ccc(O)c(O)c2)CCS
OpenEye OEToolkits 1.7.6COc1cc(ccc1OCCS)CCNCC(c2ccc(c(c2)O)O)O
CACTVS 3.385COc1cc(CCNC[CH](O)c2ccc(O)c(O)c2)ccc1OCCS
CACTVS 3.385COc1cc(CCNC[C@H](O)c2ccc(O)c(O)c2)ccc1OCCS
FormulaC19 H25 N O5 S
Name4-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethyl}amino)ethyl]benzene-1,2-diol
ChEMBL
DrugBank
ZINCZINC000098208394
PDB chain4qkx Chain A Residue 1403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qkx Covalent agonists for studying G protein-coupled receptor activation.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		C1093 W1109 D1113 V1114 C1191 F1193 S1203 S1207 N1312 Y1316
Binding residue
(residue number reindexed from 1)		C236 W252 D256 V257 C334 F336 S346 S350 N424 Y428
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.07,Ki=85nM
Enzymatic activity
Catalytic site (original residue number in PDB) E876 D885
Catalytic site (residue number reindexed from 1) E19 D28
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:4qkx, PDBe:4qkx, PDBj:4qkx
PDBsum4qkx
PubMed25006259
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P07550|ADRB2_HUMAN Beta-2 adrenergic receptor (Gene Name=ADRB2)

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