Receptor
PDB id Resolution Class Description Source Keywords
4EIY 1.8 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE CHIMERIC PROTEIN OF A2AAR-BRIL IN C WITH ZM241385 AT 1.8A RESOLUTION HOMO SAPIENS, ESCHERICHIA COLI NOVEL PROTEIN ENGINEERING GPCR NETWORK PSI-BIOLOGY STRUCTGENOMICS MEMBRANE PROTEIN GPCR
Ref.: STRUCTURAL BASIS FOR ALLOSTERIC REGULATION OF GPCRS SODIUM IONS. SCIENCE V. 337 232 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CLR A:2403;
A:2404;
A:2405;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
386.654 C27 H46 O CC(C)...
NA A:2402;
Part of Protein;
none;
submit data
22.99 Na [Na+]
OLA A:2406;
A:2407;
A:2408;
A:2409;
A:2410;
A:2411;
A:2412;
A:2413;
A:2414;
A:2415;
A:2416;
A:2417;
A:2418;
A:2419;
A:2420;
A:2421;
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...
OLB A:2426;
Invalid;
none;
submit data
356.54 C21 H40 O4 CCCCC...
OLC A:2422;
A:2423;
A:2424;
A:2425;
A:2427;
A:2428;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
356.54 C21 H40 O4 CCCCC...
PEG A:2429;
A:2430;
Invalid;
Invalid;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
ZMA A:2401;
Valid;
none;
submit data
337.336 C16 H15 N7 O2 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: ZMA; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 ZMA 1 1
2 6DZ 0.579545 0.774648
3 6DY 0.53125 0.820895
4 6DX 0.510204 0.820895
5 6DV 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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