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 263 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 196 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 171 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: 43
This union binding pocket(no: 1) in the query (biounit: 5a8e.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MNP SLB 0.0184 0.4018 None
2 1SW1 PBE 0.02954 0.40471 1.45455
3 4ARE FLC 0.006869 0.42999 1.90476
4 3G58 988 0.01072 0.41721 1.90476
5 5ICK FEZ 0.008917 0.40251 2.18341
6 1P1M MET 0.003353 0.41096 2.22222
7 4LH7 NMN 0.02536 0.40868 2.22222
8 5U83 ZN8 0.02636 0.40576 2.35849
9 3I54 CMP 0.002205 0.44162 2.40964
10 3SE5 ANP 0.007052 0.41407 2.43902
11 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.02125 0.40644 2.45902
12 1SBR VIB 0.008548 0.43128 2.5
13 4U5I BXP 0.01757 0.41674 2.53968
14 4DK7 0KS 0.001116 0.44222 2.83401
15 5J32 IPM 0.006531 0.43979 2.85714
16 5M67 3D1 0.01929 0.40213 2.85714
17 5M67 NAD 0.01993 0.40149 2.85714
18 5M67 ADE 0.02011 0.40132 2.85714
19 3HW5 AMP 0.02326 0.41149 3.06513
20 1GEG GLC 0.005643 0.40515 3.125
21 4UBS DIF 0.03643 0.40084 3.1746
22 2WH8 II2 0.02362 0.4002 3.1746
23 2D5Z L35 0.007957 0.43463 3.42466
24 1DKF OLA 0.01494 0.4025 3.43348
25 2EG5 XTS 0.01654 0.40405 3.49206
26 4GBD MCF 0.006954 0.40084 3.49206
27 5KDX GAL TNR 0.03331 0.40225 4.12698
28 4V3I ASP LEU THR ARG PRO 0.01851 0.41979 4.28016
29 2GBB CIT 0.00839 0.42693 4.48718
30 4X8D AVI 0.007282 0.43987 5.39683
31 3SQP 3J8 0.01408 0.42176 5.39683
32 5EXA 5SO 0.02426 0.40351 5.65217
33 1A05 IPM 0.005172 0.44549 5.71429
34 3GL0 HXX 0.01022 0.41415 6.66667
35 3RV5 DXC 0.008265 0.43278 7.86517
36 2XXP DSL 0.01674 0.41561 7.93651
37 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.01717 0.40709 8.57143
38 5V4R MGT 0.01253 0.42973 8.64198
39 2BJ4 OHT 0.004875 0.41063 8.73016
40 1YOK P6L 0.008523 0.40579 10.1587
41 1ZOY UQ1 0.02005 0.41292 11.4286
42 4DO1 ANN 0.02841 0.40384 11.4286
43 5DCH 1YO 0.01692 0.41661 11.4583
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