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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: 114
This union binding pocket(no: 1) in the query (biounit: 5olz.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 6CS9 PIO None
2 2CB8 MYA None
3 1UO5 PIH None
4 1HBK MYR None
5 5OVV ACE ILE GLU SER THR GLU ILE None
6 1HBK COA None
7 6GD6 EVB None
8 1TV5 N8E 1.38249
9 1J78 OLA 1.38249
10 2O1V ADP 1.38249
11 2PX8 MGT 1.48699
12 4U8P UDP 1.55945
13 4ARE FLC 1.6129
14 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 1.70068
15 2BHZ MAL 1.84332
16 3HQP FDP 1.84332
17 2Z48 NGA 1.85185
18 2Z49 AMG 1.85185
19 4TVD BGC 2.07373
20 3HP9 CF1 2.07373
21 5V3Y 5V8 2.0979
22 3T03 3T0 2.11268
23 3X01 AMP 2.29008
24 5E70 RCD 2.30415
25 1XQP 8HG 2.34375
26 4MRP GSH 2.53456
27 2OBM ADP 2.59366
28 5B25 4QJ 2.66272
29 2HHP FLC 2.76498
30 6BR8 6OU 2.77778
31 6BR9 6OU 2.78552
32 1H9G COA MYR 2.88066
33 4NTO 1PW 2.89855
34 2WOR 2AN 3
35 2GJ5 VD3 3.08642
36 4OAS 2SW 3.125
37 4IA6 EIC 3.22581
38 3O01 DXC 3.24675
39 1NF8 BOG 3.38164
40 3TDC 0EU 3.45622
41 5OSW AE4 3.45622
42 3ZJ0 ACO 3.45622
43 1DTL BEP 3.72671
44 4G86 BNT 3.87324
45 3I6B KDO 3.88889
46 2BCG GER 3.91705
47 3U6W KIV 3.98126
48 4R29 SAM 4.01786
49 6CB2 OLC 4.09556
50 6BMS POV 4.10557
51 6B21 C9V 4.18719
52 2QJY UQ2 4.27807
53 4WOE 3S5 4.37788
54 4QC6 30N 4.46927
55 4V3I ASP LEU THR ARG PRO 4.66926
56 4R2I ANP 4.7619
57 5XJ7 87O 4.97512
58 5U97 PIT 5.06912
59 2BHW NEX 5.17241
60 1R6N 434 5.21327
61 3IX9 MTX 5.26316
62 3IA4 MTX 5.55556
63 4LH7 NMN 5.57276
64 1ZED PNP 5.76037
65 1JNQ EGT 5.99078
66 3FIU POP 6.4257
67 4RYV ZEA 6.45161
68 4URX FK1 6.48649
69 3GWL FAD 6.60377
70 3B6C SDN 6.83761
71 3B99 U51 6.91244
72 4RF7 ARG 7.14286
73 5AOG IAC 7.16612
74 6BVI EC4 7.18563
75 6BVK EAV 7.18563
76 6BVL EBY 7.18563
77 6BVM EBV 7.18563
78 6BVJ EAS 7.18563
79 6D56 FVM 7.18563
80 6D5H FV7 7.18563
81 5IUY BOG 7.50552
82 3KPE TM3 7.69231
83 3KO0 TFP 7.92079
84 1XPJ TLA 7.93651
85 3EYK EYK 8.13953
86 5URY PAM 8.21918
87 1EB9 HBA 8.39695
88 5OCA 9QZ 8.40336
89 2CNT COA 8.75
90 5K53 STE 8.77863
91 1UUY PPI 9.58084
92 2GWH PCI 9.73154
93 5W7B MYR 9.92908
94 1ZX5 LFR 10
95 1XVB 3BR 10.1382
96 1TIQ COA 10.5556
97 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 11.2971
98 5AZC PGT 11.6667
99 2YLD CMO 11.811
100 4F4S EFO 11.8421
101 5H67 ATP 12.5
102 5N8V KZZ 13.0435
103 5MVR ADP 14.8148
104 3KP6 SAL 15.894
105 2ASF CIT 18.2482
106 4I67 G G G RPC 18.3908
107 1NU4 MLA 22.6804
108 4OGQ 7PH 29.0323
109 4OGQ 2WD 29.0323
110 2VWA PTY 29.703
111 5ZCO CHD 32.1429
112 5Z84 CHD 32.1429
113 2DYS PGV 32.1429
114 2Y69 CHD 32.5
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