Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:1234;
Part of Protein;
none;
submit data
22.99 Na [Na+]
OLA A:1214;
A:1209;
A:1207;
A:1216;
A:1213;
A:1210;
A:1219;
A:1217;
A:1208;
A:1206;
A:1211;
A:1215;
A:1212;
A:1232;
A:1218;
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;
submit data
282.461 C18 H34 O2 CCCCC...
CLR A:1204;
A:1205;
A:1202;
A:1203;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
386.654 C27 H46 O CC(C)...
OLC A:1221;
A:1230;
A:1223;
A:1228;
A:1227;
A:1229;
A:1220;
A:1225;
A:1224;
A:1222;
A:1226;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
356.54 C21 H40 O4 CCCCC...
TAR A:1231;
Invalid;
none;
submit data
150.087 C4 H6 O6 [C@H]...
PGE A:1233;
Invalid;
none;
submit data
150.173 C6 H14 O4 C(COC...
T4E A:1201;
Valid;
none;
Kd = 250 pM
298.727 C15 H11 Cl N4 O c1ccc...
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: T4E; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 T4E 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: T4E; Similar ligands found: 35
No: Ligand Similarity coefficient
1 EVU 0.9298
2 1ZQ 0.9286
3 4BH 0.9108
4 I46 0.9102
5 GDK 0.9064
6 583 0.9035
7 KKV 0.9006
8 7G5 0.9002
9 1DZ 0.8996
10 YJW 0.8992
11 GG5 0.8965
12 6DL 0.8961
13 29B 0.8910
14 EHU 0.8904
15 6G7 0.8904
16 4BC 0.8799
17 EHR 0.8773
18 BAW 0.8761
19 M2N 0.8752
20 YGL 0.8722
21 6NM 0.8716
22 IQ1 0.8709
23 5O4 0.8698
24 P4A 0.8695
25 YI0 0.8680
26 BSM 0.8634
27 LZL 0.8630
28 7EG 0.8627
29 2E1 0.8624
30 QC2 0.8613
31 GOH 0.8610
32 EH6 0.8606
33 9GZ 0.8589
34 S0K 0.8549
35 6O3 0.8531
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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