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
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: 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 : 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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