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)...
MAL A:401;
Invalid;
none;
submit data
342.296 C12 H22 O11 C([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...
View in 3D viewer
90% Homology Family
Leader
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
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 2RH1 - CAU C18 H22 N2 O2 CC(C)NC[C@....
2 5D5A - N9S C12 H22 O11 C([C@@H]1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2RH1 - CAU C18 H22 N2 O2 CC(C)NC[C@....
2 5D5A - N9S C12 H22 O11 C([C@@H]1[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2RH1 - CAU C18 H22 N2 O2 CC(C)NC[C@....
2 5D5A - N9S C12 H22 O11 C([C@@H]1[....
3 3ODU - ITD C21 H34 N4 S2 CC1(CN2C(=....
4 5X93 ic50 = 150 nM K87 C36 H38 N6 O6 S Cc1cccc(c1....
5 4PHU Kd = 16 nM 2YB C29 H32 O7 S Cc1cc(cc(c....
6 5TZR - MLI C3 H2 O4 C(C(=O)[O-....
Polypharmacology
Similar Ligands
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 5JK 0.573034 0.921053
8 HCR 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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2RH1; Ligand: CLR; Similar sites found: 17
This union binding pocket(no: 1) in the query (biounit: 2rh1.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3HP9 CF1 0.02697 0.41557 1.86722
2 5VRH OLB 0.03554 0.40192 2
3 4UBS DIF 0.01105 0.42825 2.03562
4 1TV5 N8E 0.005499 0.45125 4.06321
5 2QES ADE 0.0376 0.40043 4.21456
6 3WFD AXO 0.0213 0.4276 4.79452
7 2YFB SIN 0.04319 0.40533 4.8
8 5V4R MGT 0.03315 0.40421 5.55556
9 4RW3 TDA 0.001123 0.44769 6.62252
10 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.03557 0.40045 7.8
11 4MGA 27L 0.04383 0.40333 7.84314
12 4V2O CLQ 0.01649 0.41353 9.7561
13 5OCA 9QZ 0.0001177 0.52816 10.084
14 3RV5 DXC 0.004246 0.49309 10.1124
15 4O4Z N2O 0.04978 0.40706 12.987
16 3WUR O4B 0.02162 0.4127 15.2047
17 3KP6 SAL 0.04527 0.40058 15.2318
Pocket No.: 2; Query (leader) PDB : 2RH1; Ligand: CAU; Similar sites found: 72
This union binding pocket(no: 2) in the query (biounit: 2rh1.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Z9I GLY ALA THR VAL 0.03319 0.40031 1.54321
2 4MNP SLB 0.008814 0.40843 1.60256
3 1J78 OLA 0.00351 0.42851 1.74672
4 1GJW GLC 0.01594 0.40406 1.8
5 5J32 IPM 0.01124 0.41953 1.98511
6 4UBS DIF 0.01706 0.40871 2.03562
7 3I54 CMP 0.007904 0.40291 2.40964
8 3LXI CAM 0.01833 0.40764 2.61283
9 4ZOM 4Q3 0.02534 0.42222 2.66667
10 5E7V M7E 0.01635 0.40089 2.66667
11 3B1M KRC 0.005234 0.41287 2.82686
12 3GL0 HXX 0.002192 0.43673 2.86533
13 3W68 PBU 0.0223 0.40037 3.00752
14 3OND ADN 0.01994 0.41451 3.07377
15 4CYD CMP 0.008098 0.40244 3.11111
16 2Q8H TF4 0.0164 0.40572 3.1941
17 4ARE FLC 0.01136 0.40545 3.2
18 3FAL REA 0.007805 0.40692 3.30579
19 1I0B PEL 0.03831 0.40407 3.31325
20 1G6H ADP 0.01107 0.42345 3.50195
21 2Z77 NCA 0.001739 0.45742 3.59712
22 3AQT RCO 0.007755 0.43049 3.67347
23 2W9S TOP 0.02574 0.40114 3.72671
24 3O01 DXC 0.0001296 0.52203 3.8961
25 1YOK P6L 0.01732 0.40663 3.90625
26 3UPY FOM 0.01706 0.40906 4.04494
27 3EYK EYK 0.03014 0.41284 4.06977
28 2D5Z L35 0.009117 0.44713 4.10959
29 1ZPD CIT 0.01711 0.4078 4.22535
30 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 0.004626 0.443 4.34783
31 3FS1 MYR 0.005456 0.41011 4.34783
32 5M67 3D1 0.01696 0.41873 4.38413
33 5M67 NAD 0.01759 0.41796 4.38413
34 2CI5 HCS 0.01254 0.41321 4.57746
35 2IOY RIP 0.01815 0.40909 4.59364
36 2YFB SIN 0.02038 0.41501 4.8
37 1VR0 3SL 0.01424 0.40673 4.8583
38 2VWA PTY 0.01465 0.41926 4.9505
39 3TL1 JRO 0.007669 0.42483 5.03145
40 5L2J 6UL 0.04957 0.40338 5.10204
41 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.01818 0.40148 5.32787
42 4MUQ LY0 0.01488 0.40164 5.4902
43 4DNJ ANN 0.009728 0.41502 5.58252
44 4DO1 ANN 0.01958 0.40276 5.85366
45 4LH7 NMN 0.01987 0.40626 6.19195
46 3RLF MAL 0.01495 0.40569 6.41892
47 2DW7 SRT 0.01503 0.40558 6.6838
48 3WMX THR 0.01409 0.40595 6.70391
49 1J6W MET 0.01479 0.41222 6.85714
50 3SQP 3J8 0.007558 0.42994 7.2
51 1SBR VIB 0.02052 0.40311 7.5
52 3G3N TC8 0.02138 0.40013 7.54717
53 3G5D 1N1 0.03656 0.4044 7.69231
54 3PGL RZX 0.001388 0.45608 7.77778
55 3KO0 TFP 0.02661 0.40115 7.92079
56 2QE4 JJ3 0.007557 0.43675 8.06452
57 4WH9 3M8 0.00727 0.43348 8.19672
58 1OVD FMN 0.02434 0.40063 8.36013
59 4MN7 SME 0.01451 0.40217 8.72483
60 4V3I ASP LEU THR ARG PRO 0.01628 0.41304 9.72763
61 3RV5 DXC 0.001324 0.40313 10.1124
62 5L7G 6QE 0.008941 0.40419 10.4918
63 2WOR 2AN 0.007175 0.43026 11
64 1OUK 084 0.04378 0.41994 11.2022
65 1A05 IPM 0.0247 0.40124 12.5698
66 2HW2 RFP 0.004334 0.41827 13.2867
67 1ZOY UQ1 0.01052 0.42041 13.5922
68 1ZEI CRS 0.01422 0.41123 15.0943
69 3N7S 3N7 0.008469 0.43013 20
70 4N6H EJ4 0.00005244 0.5342 21.9807
71 2YJD YJD 0.006815 0.40579 26.25
72 5C1M 4VO 0.00008089 0.4695 34.1216
Pocket No.: 3; Query (leader) PDB : 2RH1; Ligand: CLR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2rh1.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2RH1; Ligand: CLR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2rh1.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback