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Receptor
PDB id Resolution Class Description Source Keywords
5A8E 2.4 Å NON-ENZYME: SIGNAL_HORMONE THERMOSTABILISED BETA1-ADRENOCEPTOR WITH RATIONALLY DESIGNED INVERSE AGONIST 7-METHYLCYANOPINDOLOL BOUND MELEAGRIS GALLOPAVO SIGNALING PROTEIN INVERSE AGONIST
Ref.: PHARMACOLOGICAL ANALYSIS AND STRUCTURE DETERMINATIO METHYLCYANOPINDOLOL-BOUND BETA1-ADRENERGIC RECEPTOR MOL.PHARMACOL. V. 88 1024 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
XTK A:501;
Valid;
none;
Kd = 0.042 nM
301.383 C17 H23 N3 O2 Cc1cc...
MHA A:801;
Invalid;
none;
submit data
190.154 C6 H10 N2 O5 C(C(=...
OLC A:2003;
A:2002;
A:2004;
A:2001;
A:2005;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
356.54 C21 H40 O4 CCCCC...
NA A:401;
A:402;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5A8E 2.4 Å NON-ENZYME: SIGNAL_HORMONE THERMOSTABILISED BETA1-ADRENOCEPTOR WITH RATIONALLY DESIGNED INVERSE AGONIST 7-METHYLCYANOPINDOLOL BOUND MELEAGRIS GALLOPAVO SIGNALING PROTEIN INVERSE AGONIST
Ref.: PHARMACOLOGICAL ANALYSIS AND STRUCTURE DETERMINATIO METHYLCYANOPINDOLOL-BOUND BETA1-ADRENERGIC RECEPTOR MOL.PHARMACOL. V. 88 1024 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 4BVN - P32 C16 H21 N3 O2 CC(C)(C)NC....
2 5A8E Kd = 0.042 nM XTK C17 H23 N3 O2 Cc1ccc(c2c....
3 4AMJ - CVD C24 H26 N2 O4 COc1ccccc1....
4 2Y00 - Y00 C18 H23 N O3 C[C@H](CCc....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4BVN - P32 C16 H21 N3 O2 CC(C)(C)NC....
2 5A8E Kd = 0.042 nM XTK C17 H23 N3 O2 Cc1ccc(c2c....
3 4AMJ - CVD C24 H26 N2 O4 COc1ccccc1....
4 2Y00 - Y00 C18 H23 N O3 C[C@H](CCc....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 families.
1 4BVN - P32 C16 H21 N3 O2 CC(C)(C)NC....
2 5A8E Kd = 0.042 nM XTK C17 H23 N3 O2 Cc1ccc(c2c....
3 4AMJ - CVD C24 H26 N2 O4 COc1ccccc1....
4 2Y00 - Y00 C18 H23 N O3 C[C@H](CCc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XTK; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 XTK 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5A8E; Ligand: XTK; Similar sites found with APoc: 152
This union binding pocket(no: 1) in the query (biounit: 5a8e.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 5NNT DPV None
3 2VWA PTY None
4 5TVI MYR None
5 1RV1 IMZ None
6 1KJ1 MAN None
7 4WG0 CHD None
8 5N8V KZZ None
9 4MNP SLB None
10 5L8N 6RQ 0.952381
11 3AQT RCO 1.22449
12 1SW1 PBE 1.45455
13 4ARE FLC 1.90476
14 3G58 988 1.90476
15 2Q8G AZX 1.90476
16 1XON PIL 1.90476
17 3G4G D71 1.90476
18 4WGF HX2 1.95122
19 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY 1.96078
20 2WOR 2AN 2
21 4COL DTP 2.15054
22 5ICK FEZ 2.18341
23 5Y4K AKR 2.22222
24 5OLK DTP 2.22222
25 4LH7 NMN 2.22222
26 3KAL HGS 2.22222
27 1P1M MET 2.22222
28 3RWP ABQ 2.2508
29 5NM7 GLY 2.25564
30 5U83 ZN8 2.35849
31 1UUY PPI 2.39521
32 3I54 CMP 2.40964
33 5CX6 CDP 2.41135
34 3SE5 ANP 2.43902
35 5V3Y 5V8 2.44755
36 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 2.45902
37 1SBR VIB 2.5
38 1XMY ROL 2.53968
39 4U5I BXP 2.53968
40 1XM4 PIL 2.53968
41 3GWT 066 2.53968
42 5IM3 DTP 2.53968
43 1XMU ROF 2.53968
44 3O01 DXC 2.5974
45 3ZQE DXC 2.62295
46 2QZT PLM 2.7027
47 4DK7 0KS 2.83401
48 5J32 IPM 2.85714
49 1GVE CIT 2.85714
50 5M67 3D1 2.85714
51 5M67 NAD 2.85714
52 5M67 ADE 2.85714
53 2E2R 2OH 2.86885
54 3JRS A8S 2.88462
55 4RJD TFP 3.0303
56 3HW5 AMP 3.06513
57 4CYD CMP 3.11111
58 1GEG GLC 3.125
59 6EOP F15 3.1746
60 4UBS DIF 3.1746
61 2WH8 II2 3.1746
62 2UXI G50 3.33333
63 2D5Z L35 3.42466
64 1DKF OLA 3.43348
65 6CGN DA 3.49206
66 3OND NAD 3.49206
67 3OND ADN 3.49206
68 2EG5 XTS 3.49206
69 4GBD MCF 3.49206
70 4DS8 A8S 3.49854
71 5N69 2OW 3.51759
72 5W7B MYR 3.5461
73 5N7O 69Y 3.61991
74 5XJD 87L 3.63636
75 4YSX E23 3.7234
76 5X80 SAL 3.75
77 1C9K 5GP 3.88889
78 2D5X L35 4.10959
79 3WBZ ATP 4.12698
80 2UW1 GVM 4.12698
81 2OCI TYC 4.12698
82 5KDX GAL TNR 4.12698
83 4V3I ASP LEU THR ARG PRO 4.28016
84 1JGS SAL 4.34783
85 3TDC 0EU 4.44444
86 2Z77 NCA 4.44444
87 1D8C GLV 4.44444
88 2GBB CIT 4.48718
89 1ZED PNP 4.54545
90 5C9J DAO 4.98221
91 3TL1 JRO 5.03145
92 1J78 OLA 5.07937
93 5H41 IFM 5.07937
94 3R9C ECL 5.07937
95 4X8D AVI 5.39683
96 1ZPD CIT 5.39683
97 3SQP 3J8 5.39683
98 6CB2 OLC 5.46075
99 3WYJ H78 5.5336
100 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 5.65217
101 5M37 9SZ 5.65217
102 3FS1 MYR 5.65217
103 5EXA 5SO 5.65217
104 5M36 9SZ 5.67686
105 1A05 IPM 5.71429
106 3HYW DCQ 5.71429
107 5X3R 7Y3 5.85366
108 5V13 JH3 5.90278
109 1I06 TZL 6.11111
110 1MT1 AG2 6.19469
111 1XZ3 ICF 6.32184
112 1I0B PEL 6.34921
113 2ZJ1 NAD 6.34921
114 2ZJ1 ARJ 6.34921
115 4F4S EFO 6.57895
116 3RUG DB6 6.639
117 3GL0 HXX 6.66667
118 5UGW GSH 6.85714
119 5MWE TCE 7.14286
120 4OIC A8S 7.24638
121 3KP6 SAL 7.28477
122 2GWH PCI 7.38255
123 2HZL PYR 7.61905
124 3RV5 DXC 7.86517
125 3KO0 TFP 7.92079
126 3ROE THM 7.92453
127 5OSW DIU 8.57143
128 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 8.57143
129 5V4R MGT 8.64198
130 2BJ4 OHT 8.73016
131 6BR8 PGV 9.12698
132 3X01 AMP 9.52381
133 6AYI C3G 10.0503
134 1YOK P6L 10.1587
135 5CHR 4NC 10.219
136 2F99 AKV 10.4575
137 1ZOY UQ1 11.4286
138 4DO1 ANN 11.4286
139 5DCH 1YO 11.4583
140 5AZC PGT 11.6667
141 1R6N 434 12.3223
142 2Y69 CHD 16.2791
143 5Z84 CHD 16.4706
144 5ZCO CHD 16.4706
145 5W97 CHD 16.4706
146 5ZCO PGV 16.4706
147 2DYR PGV 16.4706
148 5Z84 PGV 16.4706
149 2DYS PGV 16.4706
150 4V1F BQ1 23.2558
151 4OGQ 2WD 45.1613
152 4OGQ 7PH 45.1613
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