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Receptor
PDB id Resolution Class Description Source Keywords
2PRG 2.3 Å EC: 2.3.1.48 LIGAND-BINDING DOMAIN OF THE HUMAN PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR GAMMA HOMO SAPIENS COMPLEX (THIAZOLIDINEDIONE/RECEPTOR) LIGAND-BINDING DOMAINNUCLEAR RECEPTOR APO TRANSCRIPTION FACTOR ORPHAN RECEPTO
Ref.: LIGAND BINDING AND CO-ACTIVATOR ASSEMBLY OF THE PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR-GAMMA. NATURE V. 395 137 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BRL A:1;
B:2;
Valid;
Valid;
none;
none;
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357.427 C18 H19 N3 O3 S CN(CC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2PRG 2.3 Å EC: 2.3.1.48 LIGAND-BINDING DOMAIN OF THE HUMAN PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR GAMMA HOMO SAPIENS COMPLEX (THIAZOLIDINEDIONE/RECEPTOR) LIGAND-BINDING DOMAINNUCLEAR RECEPTOR APO TRANSCRIPTION FACTOR ORPHAN RECEPTO
Ref.: LIGAND BINDING AND CO-ACTIVATOR ASSEMBLY OF THE PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR-GAMMA. NATURE V. 395 137 1998
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 2PRG - BRL C18 H19 N3 O3 S CN(CCOc1cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 2PRG - BRL C18 H19 N3 O3 S CN(CCOc1cc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 2PRG - BRL C18 H19 N3 O3 S CN(CCOc1cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BRL; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 BRL 1 1
2 RGZ 1 1
3 8LX 0.595506 0.925373
4 P1B 0.5 0.765625
5 8N6 0.5 0.765625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2PRG; Ligand: BRL; Similar sites found with APoc: 277
This union binding pocket(no: 1) in the query (biounit: 2prg.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5MT9 SRO None
2 5MT9 ARG None
3 4V1F BQ1 None
4 4WG0 CHD None
5 1LNX URI None
6 3KPE TM3 None
7 5Y02 HBX None
8 1TMX HGX 1.10701
9 6C28 WCA 1.6129
10 6DIO CIT 1.84502
11 2W3L DRO 2.08333
12 3B6C SDN 2.5641
13 3HP9 CF1 2.58303
14 6MPT C30 2.58303
15 1GHE ACO 2.82486
16 2WPX ACO 2.95203
17 3IA4 MTX 3.08642
18 5CSD ACD 3.14465
19 4JGP PYR 3.22581
20 1DMH LIO 3.40909
21 4F06 PHB 3.40909
22 4WGF HX2 3.41463
23 5CHR 4NC 3.64964
24 3LN0 52B 3.69004
25 3W54 RNB 3.69004
26 5N5S NAP 3.69004
27 2ZFZ ARG 3.79747
28 5ICE 2H4 4.05904
29 5ICE SAH 4.05904
30 1CM0 COA 4.16667
31 4MNS 2AX 4.40252
32 6F3G CJN 4.40678
33 3O01 DXC 4.54545
34 1Q2C COA 4.54545
35 3ZQE DXC 4.54545
36 4OHU 2TK 4.54545
37 4OHU NAD 4.54545
38 5CQG 55C 4.54545
39 5V3Y 5V8 4.54545
40 4LAE NAP 4.79042
41 4LAE 1VM 4.79042
42 5OKL PAM 4.79705
43 4ZBR DIF 4.79705
44 4ZBR NPS 4.79705
45 1YKI NFZ 5.52995
46 4DXJ IPE 5.53506
47 4DXJ 0M9 5.53506
48 1W55 GPP 5.68182
49 3ZLR X0B 5.68182
50 3ITJ CIT 5.68182
51 5AZC PGT 5.68182
52 2H7C COA 5.68182
53 3AQT RCO 5.68182
54 1R6N 434 5.6872
55 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 5.90406
56 5LIA 6XN 5.90406
57 2BHW NEX 6.03448
58 2BHW XAT 6.03448
59 4RYV ZEA 6.45161
60 4XCP PLM 6.47059
61 4ELG 52J 6.62651
62 4J7Q B7N 6.64207
63 2Q2Y ADP 6.64207
64 2Q2Y MKR 6.64207
65 5IKR ID8 6.64207
66 3RWP ABQ 6.81818
67 1GNI OLA 6.81818
68 2V57 PRL 6.81818
69 5B4B LP5 6.81818
70 5DY5 5GR 6.81818
71 5F5R ANP 6.81818
72 5J6A P46 6.81818
73 4BNU 9KQ 6.81818
74 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 6.81818
75 4D7M TDC 6.81818
76 1DTL BEP 6.8323
77 1XX4 BAM 6.89655
78 2UUU PL3 7.01107
79 2UUU FAD 7.01107
80 1P0H ACO 7.01107
81 2G36 TRP 7.01107
82 4NB5 2JT 7.01754
83 1XQP 8HG 7.03125
84 6BR9 PGV 7.38007
85 1V0C KNC 7.42574
86 1V0C ACO 7.42574
87 1U72 NDP 7.52688
88 1U72 MTX 7.52688
89 5MWY YNU 7.74908
90 3V49 PK0 7.89474
91 4F4S EFO 7.89474
92 6BR8 6OU 7.93651
93 6BR8 PGV 7.93651
94 1TV5 N8E 7.95455
95 3IX9 MTX 7.95455
96 3LLI FAD 7.95455
97 4ORM ORO 7.95455
98 4ORM FMN 7.95455
99 4ORM 2V6 7.95455
100 2YPO PHE 7.95455
101 4IA6 EIC 7.95455
102 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 7.95455
103 6C0B PAM 7.95455
104 5MIT NAP 7.95455
105 5MIT FAD 7.95455
106 3LDW ZOL 7.95455
107 4YV5 SVR 7.95455
108 3T58 FAD 7.95455
109 3SCM LGN 7.95455
110 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 8.16327
111 1M2Z DEX 8.17121
112 1M2Z BOG 8.17121
113 2AX9 BHM 8.20312
114 4P6X HCY 8.23529
115 4P6W MOF 8.33333
116 2GBB CIT 8.33333
117 3RY9 1CA 8.4
118 3RMK BML 8.43373
119 5L7G 6QE 8.48709
120 4UDB CV7 8.48709
121 5C2H 4PX 8.48709
122 5AAV GW5 8.73016
123 1UO5 PIH 8.82353
124 4EIL FOL 8.85609
125 2QE4 JJ3 8.87097
126 5XNA SHV 9.09091
127 2Z49 AMG 9.09091
128 2XN5 FUN 9.09091
129 6CEP OXM 9.09091
130 4ZGM 32M 9.09091
131 4I90 CHT 9.22509
132 2Q1H AS4 9.6
133 4E2J MOF 9.6
134 3GN8 DEX 9.63855
135 5UFS 1TA 9.67742
136 1N8V BDD 9.82143
137 3KO0 TFP 9.90099
138 1NF8 BOG 10.1449
139 6B5Q PPI CZS 2KY MLY 1XY 10.2222
140 2BCG GER 10.2273
141 6CB2 OLC 10.2273
142 2WOR 2AN 10.2273
143 4LWU 20U 10.2273
144 1XZ3 ICF 10.2273
145 4JD3 PLM 10.2273
146 4JD3 COA 10.2273
147 3NB0 G6P 10.2273
148 5AE2 FYC 10.2273
149 1BGQ RDC 10.2273
150 2ZPA ACO 10.2273
151 4EKQ NPO 10.2273
152 5AE2 FAD 10.2273
153 1NU4 MLA 10.3093
154 2CB8 MYA 10.3448
155 5UC1 486 10.3604
156 5KK4 44E 10.4167
157 4HBM 0Y7 10.8333
158 5G5W R8C 11.3636
159 2BJ4 OHT 11.3636
160 4LSJ LSJ 11.3636
161 3X01 AMP 11.3636
162 3TDC 0EU 11.3636
163 1H9G COA MYR 11.3636
164 5EW9 5VC 11.3636
165 2YLD CMO 11.3636
166 6CGN DA 11.3636
167 4FHT DHB 11.465
168 1T0S BML 11.6279
169 1XVB 3BR 11.8081
170 5W7B MYR 12.0567
171 2P1C GG3 12.1771
172 4WT2 3UD 12.381
173 1SR7 MOF 12.5
174 2HHP FLC 12.5
175 4OAR 2S0 12.5
176 3G5N PB2 12.5
177 5EE7 5MV 12.5
178 1GVE CIT 12.5
179 4DOL PLM 12.5
180 2ZKJ ADP 12.5
181 1NHZ 486 12.5
182 4B7P 9UN 12.5
183 2RH1 CLR 12.5
184 5IF4 6AK 12.5786
185 2J1P GRG 12.9151
186 4G86 BNT 13.2841
187 1EWF PC1 13.2841
188 1RL4 BL5 13.2979
189 1RL4 BRR 13.2979
190 3EYK EYK 13.3721
191 4OAS 2SW 13.5417
192 1T27 PCW 13.6364
193 5N7O 69Y 13.6364
194 3FXU TSU 13.6364
195 4IGH 1EA 13.6364
196 4IGH FMN 13.6364
197 4IGH ORO 13.6364
198 2A1L PCW 13.6364
199 3NUG NAD 13.6364
200 2Z7I 742 14.0221
201 5UGW GSH 14.7727
202 4DE3 DN8 14.7727
203 4L1F COS 14.7727
204 4YDQ HFG 14.7727
205 4YDQ ANP 14.7727
206 5LOF 70R 14.7727
207 3N7S 3N7 14.7727
208 1RV1 IMZ 15.2941
209 4LY9 1YY 15.4982
210 4LY9 S6P 15.4982
211 4H07 IPH 15.5844
212 1HBK MYR 15.7303
213 4V3I ASP LEU THR ARG PRO 15.9091
214 5CX6 CDP 15.9091
215 2VBQ BSJ 15.9091
216 3HRD FAD 15.9091
217 2V92 AMP 16.5605
218 2V92 ATP 16.5605
219 1Q3A NGH 16.9697
220 5LWY OLB 17.0455
221 5LX9 OLB 17.0455
222 3E2M E2M 17.8378
223 2Y69 CHD 18.1818
224 5Z84 CHD 18.1818
225 5ZCO CHD 18.1818
226 5C9J DAO 18.1818
227 3QCP FAD 18.1818
228 5ZCO TGL 18.1818
229 5W97 CHD 18.1818
230 5U5G NAP 18.1818
231 5WL1 D3D 18.1818
232 5WL1 CUY 18.1818
233 3H4L ANP 18.1818
234 2V5E SCR 18.1818
235 5A0U CHT 19.3182
236 4J26 EST 20.4545
237 2VWA PTY 20.7921
238 4OGQ 7PH 21.6216
239 4OGQ UMQ 21.6216
240 4OGQ 2WD 21.6216
241 1ATL 0QI 23.8636
242 4AIG FLX 25
243 1YOK P6L 26.9531
244 1YUC EPH 27.0588
245 5UNJ RJW 28.1633
246 1ZDU P3A 28.1633
247 1PZO CBT 30.6818
248 1HG4 LPP 34.0502
249 3FS1 MYR 34.3478
250 2E2R 2OH 35.2459
251 2R40 20E 35.3383
252 4Q0A 4OA 35.7934
253 3KFC 61X 35.9684
254 4QJR PIZ 36.7347
255 1ZDT PEF 36.9295
256 1YMT DR9 36.9919
257 3L0E G58 37.1542
258 1DB1 VDX 37.4517
259 2LBD REA 37.4532
260 3KMZ EQO 37.9699
261 2O4J VD4 38.0074
262 5XPL 8C9 38.0074
263 1XAP TTB 38.2022
264 1N83 CLR 39.2593
265 3FAL LO2 39.8496
266 3FAL REA 39.8496
267 3OKI OKI 40.3433
268 5APK 76E 40.3774
269 5NTW 98N 40.4669
270 5X8Q 82R 40.6977
271 5K13 6Q7 41.0569
272 4S15 4D8 41.6667
273 5IXK 6EW 41.6667
274 1FCZ 156 41.7021
275 5NTP 98E 42.0168
276 1DKF BMS 42.9787
277 1DKF OLA 42.9787
Pocket No.: 2; Query (leader) PDB : 2PRG; Ligand: BRL; Similar sites found with APoc: 63
This union binding pocket(no: 2) in the query (biounit: 2prg.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3IIS PID None
2 4YEF 4CQ None
3 1ZEI CRS None
4 4RJD TFP None
5 1ZVX FIN None
6 2F7A BEZ 0.862069
7 5F1R 42O 2.53165
8 4RW3 DKA 2.58303
9 1VAY AZA 2.58303
10 5KAU RHQ 4.24242
11 4OPC FDA 4.42804
12 4OPC PGT 4.42804
13 2UW1 GVM 4.54545
14 4MRP GSH 4.79705
15 2Q8G AZX 5.68182
16 2CIX CEJ 5.68182
17 2EWM NAD 6.4257
18 5IM3 DTP 6.81818
19 5U97 PIT 6.81818
20 1XSE NDP 6.81818
21 1HFS L04 6.81818
22 2HFK E4H 7.95455
23 3FU7 3DM 7.95455
24 2D5X L35 7.95455
25 5LUN ARG 7.95455
26 5LUN OGA 7.95455
27 1PU7 39A 8.25688
28 3B9Z CO2 9.09091
29 4FGC PQ0 9.09091
30 5OLK DTP 9.09091
31 2EVL GAL SPH EIC 9.09091
32 2C6Q NDP 9.09091
33 6EYT NDG 10.2273
34 3P9T TCL 11.3636
35 1KUK PCA LYS TRP 11.3636
36 5IUY BOG 11.3636
37 4G31 0WH 11.3636
38 5M36 9SZ 11.7904
39 3KP6 SAL 11.9205
40 6BVK EAV 12.5
41 6BVM EBV 12.5
42 4WRI OKA 12.5
43 4URX FK1 12.5
44 6BVJ EAS 12.5
45 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 12.5
46 5OSW DIU 13.6364
47 1GPE FAD 13.6364
48 3M3E GAL A2G NPO 13.6646
49 1ZED PNP 14.0221
50 5T9F TYR 14.7727
51 5N18 8HZ 14.7727
52 5T9F NAP 14.7727
53 1HBK COA 15.7303
54 4PGK Y69 17.0455
55 5EY0 GTP 17.0455
56 1NNU TCT 18.1818
57 1NNU NAD 18.1818
58 2DYR TGL 18.1818
59 2DYS TGL 18.1818
60 5Z84 TGL 18.1818
61 1G2N EPH 32.5758
62 2R40 EPH 35.3383
63 3VRV YSD 38.0074
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