Receptor
PDB id Resolution Class Description Source Keywords
5IUA 2.2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF STABILIZED A2A ADENOSINE RECEPTOR A2AR- IN COMPLEX WITH COMPOUND 12B AT 2.2A RESOLUTION HOMO SAPIENS, ESCHERICHIA COLI G-PROTEIN-COUPLED RECEPTOR INTEGRAL MEMBRANE PROTEIN CHIMETHERMOSTABILIZING MUTATIONS MEMBRANE PROTEIN
Ref.: CONTROLLING THE DISSOCIATION OF LIGANDS FROM THE AD A2A RECEPTOR THROUGH MODULATION OF SALT BRIDGE STRE J.MED.CHEM. V. 59 6470 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OLB A:2429;
A:2423;
A:2427;
A:2428;
A:2424;
A:2425;
A:2426;
A:2430;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
356.54 C21 H40 O4 CCCCC...
OLA A:2408;
A:2416;
A:2419;
A:2422;
A:2417;
A:2418;
A:2420;
A:2415;
A:2412;
A:2406;
A:2421;
A:2411;
A:2409;
A:2413;
A:2414;
A:2407;
A:2410;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
282.461 C18 H34 O2 CCCCC...
6DX A:2401;
Valid;
none;
Ki = 1.5 nM
419.483 C21 H25 N9 O c1ccc...
NA A:2400;
Part of Protein;
none;
submit data
22.99 Na [Na+]
CLR A:2403;
A:2405;
A:2402;
A:2404;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
386.654 C27 H46 O CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5IUB 2.1 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF STABILIZED A2A ADENOSINE RECEPTOR A2AR- IN COMPLEX WITH COMPOUND 12X AT 2.1A RESOLUTION HOMO SAPIENS, ESCHERICHIA COLI G-PROTEIN-COUPLED RECEPTOR INTEGRAL MEMBRANE PROTEIN CHIMETHERMOSTABILIZING MUTATIONS MEMBRANE PROTEIN
Ref.: CONTROLLING THE DISSOCIATION OF LIGANDS FROM THE AD A2A RECEPTOR THROUGH MODULATION OF SALT BRIDGE STRE J.MED.CHEM. V. 59 6470 2016
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 5IU7 Ki = 1.1 nM 6DY C21 H24 N8 O c1ccc(cc1)....
2 5K2C - ZMA C16 H15 N7 O2 c1cc(oc1)c....
3 4EIY - ZMA C16 H15 N7 O2 c1cc(oc1)c....
4 5K2B - ZMA C16 H15 N7 O2 c1cc(oc1)c....
5 5IUA Ki = 1.5 nM 6DX C21 H25 N9 O c1ccc(cc1)....
6 5IU4 Ki = 0.53 nM ZMA C16 H15 N7 O2 c1cc(oc1)c....
7 5IUB Ki = 0.35 nM 6DV C20 H21 F2 N9 O c1cc(oc1)c....
8 5K2D - ZMA C16 H15 N7 O2 c1cc(oc1)c....
9 5IU8 Ki = 18 nM 6DZ C15 H21 N9 O CN1CCN(CC1....
10 5MZP - CFF C8 H10 N4 O2 Cn1cnc2c1C....
11 5MZJ - TEP C7 H8 N4 O2 CN1c2c([nH....
12 5K2A - ZMA C16 H15 N7 O2 c1cc(oc1)c....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 5IU7 Ki = 1.1 nM 6DY C21 H24 N8 O c1ccc(cc1)....
2 5K2C - ZMA C16 H15 N7 O2 c1cc(oc1)c....
3 4EIY - ZMA C16 H15 N7 O2 c1cc(oc1)c....
4 5K2B - ZMA C16 H15 N7 O2 c1cc(oc1)c....
5 5IUA Ki = 1.5 nM 6DX C21 H25 N9 O c1ccc(cc1)....
6 5IU4 Ki = 0.53 nM ZMA C16 H15 N7 O2 c1cc(oc1)c....
7 5IUB Ki = 0.35 nM 6DV C20 H21 F2 N9 O c1cc(oc1)c....
8 5K2D - ZMA C16 H15 N7 O2 c1cc(oc1)c....
9 5IU8 Ki = 18 nM 6DZ C15 H21 N9 O CN1CCN(CC1....
10 5MZP - CFF C8 H10 N4 O2 Cn1cnc2c1C....
11 5MZJ - TEP C7 H8 N4 O2 CN1c2c([nH....
12 5K2A - ZMA C16 H15 N7 O2 c1cc(oc1)c....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 5IU7 Ki = 1.1 nM 6DY C21 H24 N8 O c1ccc(cc1)....
2 5K2C - ZMA C16 H15 N7 O2 c1cc(oc1)c....
3 4EIY - ZMA C16 H15 N7 O2 c1cc(oc1)c....
4 5K2B - ZMA C16 H15 N7 O2 c1cc(oc1)c....
5 5IUA Ki = 1.5 nM 6DX C21 H25 N9 O c1ccc(cc1)....
6 5IU4 Ki = 0.53 nM ZMA C16 H15 N7 O2 c1cc(oc1)c....
7 5IUB Ki = 0.35 nM 6DV C20 H21 F2 N9 O c1cc(oc1)c....
8 5K2D - ZMA C16 H15 N7 O2 c1cc(oc1)c....
9 5IU8 Ki = 18 nM 6DZ C15 H21 N9 O CN1CCN(CC1....
10 5MZP - CFF C8 H10 N4 O2 Cn1cnc2c1C....
11 5MZJ - TEP C7 H8 N4 O2 CN1c2c([nH....
12 5K2A - ZMA C16 H15 N7 O2 c1cc(oc1)c....
13 4PXZ - 6AD C11 H17 N5 O10 P2 S CSc1nc(c2c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6DX; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 6DX 1 1
2 6DZ 0.641304 0.910448
3 6DY 0.606061 0.968254
4 6DV 0.598039 0.897059
5 ZMA 0.510204 0.820895
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5IUB; Ligand: CLR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5iub.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5IUB; Ligand: CLR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5iub.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5IUB; Ligand: CLR; Similar sites found: 7
This union binding pocket(no: 3) in the query (biounit: 5iub.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1TV5 N8E 0.01161 0.44056 1.38568
2 1YQC GLV 0.04309 0.40299 2.35294
3 4QC6 30N 0.007365 0.40908 4.46927
4 3IA4 MTX 0.02733 0.40135 5.55556
5 4LH7 NMN 0.01756 0.42966 5.57276
6 3B6C SDN 0.002326 0.47379 6.83761
7 1SS4 CIT 0.03296 0.44389 7.18954
Pocket No.: 4; Query (leader) PDB : 5IUB; Ligand: 6DV; Similar sites found: 3
This union binding pocket(no: 4) in the query (biounit: 5iub.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4LH7 NMN 0.01092 0.42912 5.57276
2 1SS4 CIT 0.02201 0.44389 7.18954
3 3KP6 SAL 0.03772 0.41253 15.894
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