Receptor
PDB id Resolution Class Description Source Keywords
2rh1 2.4 Å EC: 3.2.1.17 HIGH RESOLUTION CRYSTAL STRUCTURE OF HUMAN B2-ADRENERGIC G P COUPLED RECEPTOR. HOMO SAPIENS, ENTEROBACTERIA PHAGE T4 GPCR 7TM ADRENERGIC FUSION LIPIDIC CUBIC PHASE LIPIDICMESOPHASE CHOLESTEROL MEMBRANE PROTEIN MEMBRANE PROTEIN HYDROLASE COMPLEX STRUCTURAL GENOMICS PSI-2 PROTEIN STRUINITIATIVE ACCELERATED TECHNOLOGIES CENTER FOR GENE TO 3D STRUCTURE ATCG3D GPCR NETWORK
Ref.: HIGH-RESOLUTION CRYSTAL STRUCTURE OF AN ENGINEERED BETA2-ADRENERGIC G PROTEIN-COUPLED RECEPTOR. SCIENCE V. 318 1258 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
12P A:416;
 Invalid;
 none;
 submit data
546.646 C24 H50 O13 C(COC...
ACM A:411;
 Part of Protein;
 none;
 submit data
59.067 C2 H5 N O CC(=O...
BU1 A:409;
A:410;
 Invalid;
Invalid;
 none;
none;
 submit data
90.121 C4 H10 O2 C(CCO...
CAU A:408;
 Valid;
 none;
 submit data
298.379 C18 H22 N2 O2 CC(C)...
CLR A:412;
A:413;
A:414;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
386.654 C27 H46 O CC(C)...
PLM A:415;
 Invalid;
 none;
 submit data
256.424 C16 H32 O2 CCCCC...
SO4 A:402;
A:403;
A:404;
A:405;
A:406;
A:407;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
GLC GLC B:1;
 Invalid;
 none;
 submit data
360.312 n/a OCC1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6PS3 2.5 Å EC: 3.2.1.17 XFEL BETA2 AR STRUCTURE BY LIGAND EXCHANGE FROM TIMOLOL TO C HOMO SAPIENS, ENTEROBACTERIA PHAGE T4 GPCR COMPLEX-LCP METHOD SBDD DRUG DESIGN XFEL LCP-SFX EXCHANGE TIMOLOL CAVEDILOL B2AR BETA2AR MEMBRANE PROTE
Ref.: TOWARD G PROTEIN-COUPLED RECEPTOR STRUCTURE-BASED D DESIGN USING X-RAY LASERS. IUCRJ V. 6 1106 2019
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 2RH1 - CAU C18 H22 N2 O2 CC(C)NC[C@....
2 5D5A - CLR C27 H46 O CC(C)CCC[C....
3 6PS3 Ki = 0.166 nM CVD C24 H26 N2 O4 COc1ccccc1....
4 6PS2 Ki = 1 nM JTZ C15 H23 N O2 CC(C)NC[C@....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 2RH1 - CAU C18 H22 N2 O2 CC(C)NC[C@....
2 5D5A - CLR C27 H46 O CC(C)CCC[C....
3 6PS3 Ki = 0.166 nM CVD C24 H26 N2 O4 COc1ccccc1....
4 6PS2 Ki = 1 nM JTZ C15 H23 N O2 CC(C)NC[C@....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 2RH1 - CAU C18 H22 N2 O2 CC(C)NC[C@....
2 5D5A - CLR C27 H46 O CC(C)CCC[C....
3 6PS3 Ki = 0.166 nM CVD C24 H26 N2 O4 COc1ccccc1....
4 6PS2 Ki = 1 nM JTZ C15 H23 N O2 CC(C)NC[C@....
5 3ODU - ITD C21 H34 N4 S2 CC1(CN2C(=....
6 5X93 ic50 = 150 nM K87 C36 H38 N6 O6 S Cc1cccc(c1....
7 4PHU Kd = 12.04 nM 2YB C29 H32 O7 S Cc1cc(cc(c....
8 5TZR - MLI C3 H2 O4 C(C(=O)[O-....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CAU; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 CAU 1 1
2 CVD 0.617284 0.763636
3 SNP 0.472222 0.844444
Ligand no: 2; Ligand: CLR; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 CLR 1 1
2 HC3 0.807692 0.921053
3 HC9 0.666667 0.894737
4 Y01 0.638298 0.853659
5 HCD 0.58427 0.921053
6 HC2 0.58427 0.921053
7 HCR 0.573034 0.921053
8 5JK 0.573034 0.921053
9 2OB 0.560748 0.8
10 2DC 0.543478 0.829268
11 CLL 0.535714 0.8
12 PLO 0.529412 0.864865
13 K2B 0.494624 0.861111
14 XCA 0.46 0.829268
15 AND 0.44186 0.864865
16 0T9 0.432692 0.825
17 L39 0.428571 0.785714
18 DL4 0.407767 0.804878
Similar Ligands (3D)
Ligand no: 1; Ligand: CAU; Similar ligands found: 10
No: Ligand Similarity coefficient
1 P32 0.9070
2 XTK 0.9000
3 76P 0.8967
4 26K 0.8817
5 100 0.8621
6 N4N 0.8610
7 YM6 0.8585
8 AXC 0.8554
9 1BJ 0.8553
10 67B 0.8524
Ligand no: 2; Ligand: CLR; Similar ligands found: 15
No: Ligand Similarity coefficient
1 ERG 0.9665
2 DL7 0.9388
3 D7S 0.9361
4 TH2 0.9170
5 HE7 0.9088
6 LAN 0.9047
7 C3S 0.8964
8 98H 0.8961
9 4D8 0.8901
10 DXC 0.8702
11 6WV 0.8684
12 3G6 0.8648
13 CHD 0.8639
14 20E 0.8581
15 J60 0.8555
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6PS3; Ligand: CVD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6ps3.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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