Structure of PDB 6oba Chain A Binding Site BS04

Receptor Information
>6oba Chain A (length=440) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADL
VMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVD
RYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQE
AINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQL
NIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIG
RNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALIN
MVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVIT
TFRTGTWDAYKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNL
IRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCL
Ligand information
Ligand IDM3J
InChIInChI=1S/C14H11BrN4/c15-9-6-7-12-11(8-9)13(16)19-14(18-12)17-10-4-2-1-3-5-10/h1-8H,(H3,16,17,18,19)
InChIKeyMPGNABXYXOGUGH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)Nc2nc3ccc(cc3c(n2)N)Br
CACTVS 3.385Nc1nc(Nc2ccccc2)nc3ccc(Br)cc13
ACDLabs 12.01c3cc(Nc2nc1ccc(Br)cc1c(N)n2)ccc3
FormulaC14 H11 Br N4
Name6-bromo-N~2~-phenylquinazoline-2,4-diamine
ChEMBLCHEMBL4869271
DrugBank
ZINC
PDB chain6oba Chain A Residue 1204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6oba An allosteric modulator binds to a conformational hub in the beta2adrenergic receptor.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		E122 C125 V129 V210 P211
Binding residue
(residue number reindexed from 1)		E92 C95 V99 V180 P181
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E1011 D1020
Catalytic site (residue number reindexed from 1) E210 D219
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:6oba, PDBe:6oba, PDBj:6oba
PDBsum6oba
PubMed32483378
UniProtD9IEF7;
P07550|ADRB2_HUMAN Beta-2 adrenergic receptor (Gene Name=ADRB2)

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