Receptor
PDB id Resolution Class Description Source Keywords
5k2c 1.9 Å NON-ENZYME: SIGNAL_HORMONE 1.9 ANGSTROM A2A ADENOSINE RECEPTOR STRUCTURE WITH SULFUR SA AND PHASE EXTENSION USING XFEL DATA HOMO SAPIENS, ESCHERICHIA COLI A2A ADENOSINE RECEPTOR SULFUR SAD GPCR MEMBRANE PROTEIN STRUCTURAL GENOMICS PSI-BIOLOGY GPCR NETWORK
Ref.: NATIVE PHASING OF X-RAY FREE-ELECTRON LASER DATA FO PROTEIN-COUPLED RECEPTOR. SCI ADV V. 2 00292 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CLR A:1205;
A:1204;
A:1203;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
386.654 C27 H46 O CC(C)...
OLC A:1214;
A:1209;
A:1207;
A:1213;
A:1206;
A:1227;
A:1211;
A:1208;
A:1210;
A:1212;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
356.54 C21 H40 O4 CCCCC...
OLA A:1225;
A:1218;
A:1222;
A:1220;
A:1216;
A:1217;
A:1223;
A:1215;
A:1221;
A:1224;
A:1219;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
282.461 C18 H34 O2 CCCCC...
PEG A:1226;
 Invalid;
 none;
 submit data
106.12 C4 H10 O3 C(COC...
NA A:1202;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
ZMA A:1201;
 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 (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 5IU7 Ki = 1.1 nM 6DY C21 H24 N8 O c1ccc(cc1)....
2 6ZDV - QGW C19 H19 N O4 S CCCc1cc2c(....
3 5K2C - ZMA C16 H15 N7 O2 c1cc(oc1)c....
4 4EIY - ZMA C16 H15 N7 O2 c1cc(oc1)c....
5 6JZH - ZMA C16 H15 N7 O2 c1cc(oc1)c....
6 6LPJ - ZMA C16 H15 N7 O2 c1cc(oc1)c....
7 5K2B - ZMA C16 H15 N7 O2 c1cc(oc1)c....
8 5IUA Ki = 1.5 nM 6DX C21 H25 N9 O c1ccc(cc1)....
9 6LPK - ZMA C16 H15 N7 O2 c1cc(oc1)c....
10 5OLV Kd = 320 nM 9Y2 C16 H17 F2 N3 O2 S CC(C)(C)CC....
11 5IU4 Ki = 0.53 nM ZMA C16 H15 N7 O2 c1cc(oc1)c....
12 6PS7 - ZMA C16 H15 N7 O2 c1cc(oc1)c....
13 6LPL - ZMA C16 H15 N7 O2 c1cc(oc1)c....
14 5OM1 Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
15 5IUB Ki = 0.35 nM 6DV C20 H21 F2 N9 O c1cc(oc1)c....
16 6ZDR - QGE C18 H17 N O4 S CCCc1cc2c(....
17 5K2D - ZMA C16 H15 N7 O2 c1cc(oc1)c....
18 5VRA - ZMA C16 H15 N7 O2 c1cc(oc1)c....
19 5OM4 Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
20 5IU8 Ki = 18 nM 6DZ C15 H21 N9 O CN1CCN(CC1....
21 5MZP - CFF C8 H10 N4 O2 Cn1cnc2c1C....
22 5MZJ - TEP C7 H8 N4 O2 CN1c2c([nH....
23 5OLG Kd = 2.5 nM ZMA C16 H15 N7 O2 c1cc(oc1)c....
24 5K2A - ZMA C16 H15 N7 O2 c1cc(oc1)c....
25 5OLZ Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 5IU7 Ki = 1.1 nM 6DY C21 H24 N8 O c1ccc(cc1)....
2 6ZDV - QGW C19 H19 N O4 S CCCc1cc2c(....
3 5K2C - ZMA C16 H15 N7 O2 c1cc(oc1)c....
4 4EIY - ZMA C16 H15 N7 O2 c1cc(oc1)c....
5 6JZH - ZMA C16 H15 N7 O2 c1cc(oc1)c....
6 6LPJ - ZMA C16 H15 N7 O2 c1cc(oc1)c....
7 5K2B - ZMA C16 H15 N7 O2 c1cc(oc1)c....
8 5IUA Ki = 1.5 nM 6DX C21 H25 N9 O c1ccc(cc1)....
9 6LPK - ZMA C16 H15 N7 O2 c1cc(oc1)c....
10 5OLV Kd = 320 nM 9Y2 C16 H17 F2 N3 O2 S CC(C)(C)CC....
11 5IU4 Ki = 0.53 nM ZMA C16 H15 N7 O2 c1cc(oc1)c....
12 6PS7 - ZMA C16 H15 N7 O2 c1cc(oc1)c....
13 6LPL - ZMA C16 H15 N7 O2 c1cc(oc1)c....
14 5OM1 Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
15 5IUB Ki = 0.35 nM 6DV C20 H21 F2 N9 O c1cc(oc1)c....
16 6ZDR - QGE C18 H17 N O4 S CCCc1cc2c(....
17 5K2D - ZMA C16 H15 N7 O2 c1cc(oc1)c....
18 5VRA - ZMA C16 H15 N7 O2 c1cc(oc1)c....
19 5OM4 Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
20 5IU8 Ki = 18 nM 6DZ C15 H21 N9 O CN1CCN(CC1....
21 5MZP - CFF C8 H10 N4 O2 Cn1cnc2c1C....
22 5MZJ - TEP C7 H8 N4 O2 CN1c2c([nH....
23 5OLG Kd = 2.5 nM ZMA C16 H15 N7 O2 c1cc(oc1)c....
24 5K2A - ZMA C16 H15 N7 O2 c1cc(oc1)c....
25 5OLZ Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
50% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 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 6ZDV - QGW C19 H19 N O4 S CCCc1cc2c(....
5 5K2C - ZMA C16 H15 N7 O2 c1cc(oc1)c....
6 4EIY - ZMA C16 H15 N7 O2 c1cc(oc1)c....
7 6JZH - ZMA C16 H15 N7 O2 c1cc(oc1)c....
8 6LPJ - ZMA C16 H15 N7 O2 c1cc(oc1)c....
9 5K2B - ZMA C16 H15 N7 O2 c1cc(oc1)c....
10 5IUA Ki = 1.5 nM 6DX C21 H25 N9 O c1ccc(cc1)....
11 6LPK - ZMA C16 H15 N7 O2 c1cc(oc1)c....
12 5OLV Kd = 320 nM 9Y2 C16 H17 F2 N3 O2 S CC(C)(C)CC....
13 5IU4 Ki = 0.53 nM ZMA C16 H15 N7 O2 c1cc(oc1)c....
14 6PS7 - ZMA C16 H15 N7 O2 c1cc(oc1)c....
15 6LPL - ZMA C16 H15 N7 O2 c1cc(oc1)c....
16 5OM1 Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
17 5IUB Ki = 0.35 nM 6DV C20 H21 F2 N9 O c1cc(oc1)c....
18 6ZDR - QGE C18 H17 N O4 S CCCc1cc2c(....
19 5K2D - ZMA C16 H15 N7 O2 c1cc(oc1)c....
20 5VRA - ZMA C16 H15 N7 O2 c1cc(oc1)c....
21 5OM4 Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
22 5IU8 Ki = 18 nM 6DZ C15 H21 N9 O CN1CCN(CC1....
23 5MZP - CFF C8 H10 N4 O2 Cn1cnc2c1C....
24 5MZJ - TEP C7 H8 N4 O2 CN1c2c([nH....
25 5OLG Kd = 2.5 nM ZMA C16 H15 N7 O2 c1cc(oc1)c....
26 5K2A - ZMA C16 H15 N7 O2 c1cc(oc1)c....
27 5OLZ Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
28 4PXZ - 6AD C11 H17 N5 O10 P2 S CSc1nc(c2c....
29 5ZKC Kd = 6.4 nM 3C0 C18 H24 N O4 C[N+]1([C@....
30 5YC8 Kd = 6.4 nM 3C0 C18 H24 N O4 C[N+]1([C@....
31 6RZ7 - KNW C30 H30 Cl F N2 O7 c1cc(c2c(c....
32 6RZ6 - KNW C30 H30 Cl F N2 O7 c1cc(c2c(c....
Polypharmacology
Similar Ligands (2D)
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 Ligands (3D)
Ligand no: 1; Ligand: ZMA; Similar ligands found: 1
No: Ligand Similarity coefficient
1 K58 0.8627
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 41 residues
No: Leader PDB Ligand Sequence Similarity
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