Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OLB A:2423;
A:2427;
A:2424;
A:2425;
A:2422;
A:2426;
A:2421;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
356.54 C21 H40 O4 CCCCC...
OLA A:2405;
A:2408;
A:2416;
A:2419;
A:2417;
A:2418;
A:2420;
A:2415;
A:2412;
A:2406;
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;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
282.461 C18 H34 O2 CCCCC...
OLC A:2429;
A:2428;
Invalid;
Invalid;
none;
none;
submit data
356.54 C21 H40 O4 CCCCC...
NA A:2400;
Part of Protein;
none;
submit data
22.99 Na [Na+]
CLR A:2403;
A:2402;
A:2404;
Invalid;
Valid;
Invalid;
none;
none;
none;
submit data
386.654 C27 H46 O CC(C)...
6DV A:2401;
Valid;
none;
Ki = 0.35 nM
441.437 C20 H21 F2 N9 O c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5OLZ 1.9 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURE OF THE A2A-STAR2-BRIL562-COMPOUND 4E COMPLEX AT 1. OBTAINED FROM BESPOKE CO-CRYSTALLISATION EXPERIMENTS. HOMO SAPIENS, ESCHERICHIA COLI G-PROTEIN COUPLED RECEPTOR ADENOSINE 2A RECEPTOR 7 TM INTEMEMBRANE PROTEIN THERMOSTABILIZING MUTATIONS MEMBRANE PRO
Ref.: TOWARDS HIGH THROUGHPUT GPCR CRYSTALLOGRAPHY: IN ME SOAKING OF ADENOSINE A2A RECEPTOR CRYSTALS. SCI REP V. 8 41 2018
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 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 5OLV Kd = 320 nM 9Y2 C16 H17 F2 N3 O2 S CC(C)(C)CC....
7 5IU4 Ki = 0.53 nM ZMA C16 H15 N7 O2 c1cc(oc1)c....
8 5OM1 Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
9 5IUB Ki = 0.35 nM 6DV C20 H21 F2 N9 O c1cc(oc1)c....
10 5K2D - ZMA C16 H15 N7 O2 c1cc(oc1)c....
11 5VRA - ZMA C16 H15 N7 O2 c1cc(oc1)c....
12 5OM4 Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
13 5IU8 Ki = 18 nM 6DZ C15 H21 N9 O CN1CCN(CC1....
14 5MZP - CFF C8 H10 N4 O2 Cn1cnc2c1C....
15 5MZJ - TEP C7 H8 N4 O2 CN1c2c([nH....
16 5OLG Kd = 2.5 nM ZMA C16 H15 N7 O2 c1cc(oc1)c....
17 5K2A - ZMA C16 H15 N7 O2 c1cc(oc1)c....
18 5OLZ Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 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 5OLV Kd = 320 nM 9Y2 C16 H17 F2 N3 O2 S CC(C)(C)CC....
7 5IU4 Ki = 0.53 nM ZMA C16 H15 N7 O2 c1cc(oc1)c....
8 5OM1 Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
9 5IUB Ki = 0.35 nM 6DV C20 H21 F2 N9 O c1cc(oc1)c....
10 5K2D - ZMA C16 H15 N7 O2 c1cc(oc1)c....
11 5VRA - ZMA C16 H15 N7 O2 c1cc(oc1)c....
12 5OM4 Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
13 5IU8 Ki = 18 nM 6DZ C15 H21 N9 O CN1CCN(CC1....
14 5MZP - CFF C8 H10 N4 O2 Cn1cnc2c1C....
15 5MZJ - TEP C7 H8 N4 O2 CN1c2c([nH....
16 5OLG Kd = 2.5 nM ZMA C16 H15 N7 O2 c1cc(oc1)c....
17 5K2A - ZMA C16 H15 N7 O2 c1cc(oc1)c....
18 5OLZ Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
50% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 families.
1 5WIU - AQD C21 H26 Cl N3 O2 C[C@@H]1[C....
2 5WIV - AQD C21 H26 Cl N3 O2 C[C@@H]1[C....
3 5IU7 Ki = 1.1 nM 6DY C21 H24 N8 O c1ccc(cc1)....
4 5K2C - ZMA C16 H15 N7 O2 c1cc(oc1)c....
5 4EIY - ZMA C16 H15 N7 O2 c1cc(oc1)c....
6 5K2B - ZMA C16 H15 N7 O2 c1cc(oc1)c....
7 5IUA Ki = 1.5 nM 6DX C21 H25 N9 O c1ccc(cc1)....
8 5OLV Kd = 320 nM 9Y2 C16 H17 F2 N3 O2 S CC(C)(C)CC....
9 5IU4 Ki = 0.53 nM ZMA C16 H15 N7 O2 c1cc(oc1)c....
10 5OM1 Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
11 5IUB Ki = 0.35 nM 6DV C20 H21 F2 N9 O c1cc(oc1)c....
12 5K2D - ZMA C16 H15 N7 O2 c1cc(oc1)c....
13 5VRA - ZMA C16 H15 N7 O2 c1cc(oc1)c....
14 5OM4 Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
15 5IU8 Ki = 18 nM 6DZ C15 H21 N9 O CN1CCN(CC1....
16 5MZP - CFF C8 H10 N4 O2 Cn1cnc2c1C....
17 5MZJ - TEP C7 H8 N4 O2 CN1c2c([nH....
18 5OLG Kd = 2.5 nM ZMA C16 H15 N7 O2 c1cc(oc1)c....
19 5K2A - ZMA C16 H15 N7 O2 c1cc(oc1)c....
20 5OLZ Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
21 4PXZ - 6AD C11 H17 N5 O10 P2 S CSc1nc(c2c....
22 5ZKC Kd = 6.4 nM 3C0 C18 H24 N O4 C[N+]1([C@....
23 5YC8 Kd = 6.4 nM 3C0 C18 H24 N O4 C[N+]1([C@....
Polypharmacology
Similar Ligands
Ligand no: 1; 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 HC2 0.58427 0.921053
6 HCD 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
Ligand no: 2; Ligand: 6DV; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 6DV 1 1
2 6DZ 0.711111 0.873239
3 6DY 0.62 0.925373
4 6DX 0.598039 0.897059
5 ZMA 0.51 0.763889
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5OLZ; Ligand: T4E; 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: 5olz.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
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