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Receptor
PDB id Resolution Class Description Source Keywords
3T03 2.1 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF PPAR GAMMA LIGAND BINDING DOMAIN IN COM A NOVEL PARTIAL AGONIST GQ-16 HOMO SAPIENS PROTEIN-DRUG COMPLEX THIAZOLIDINEDIONES LIGAND BINDING PROTRANSCRIPTION FACTOR NUCLEUS RECEPTOR TRANSCRIPTION-TRANSREGULATOR COMPLEX
Ref.: GQ-16, A NOVEL PEROXISOME PROLIFERATOR-ACTIVATED RE (PPAR GAMMA) LIGAND, PROMOTES INSULIN SENSITIZATION WEIGHT GAIN. J.BIOL.CHEM. V. 287 28169 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3T0 A:2;
B:1;
Valid;
Valid;
none;
none;
Ki = 160 nM
418.304 C19 H16 Br N O3 S Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3T03 2.1 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF PPAR GAMMA LIGAND BINDING DOMAIN IN COM A NOVEL PARTIAL AGONIST GQ-16 HOMO SAPIENS PROTEIN-DRUG COMPLEX THIAZOLIDINEDIONES LIGAND BINDING PROTRANSCRIPTION FACTOR NUCLEUS RECEPTOR TRANSCRIPTION-TRANSREGULATOR COMPLEX
Ref.: GQ-16, A NOVEL PEROXISOME PROLIFERATOR-ACTIVATED RE (PPAR GAMMA) LIGAND, PROMOTES INSULIN SENSITIZATION WEIGHT GAIN. J.BIOL.CHEM. V. 287 28169 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 3T03 Ki = 160 nM 3T0 C19 H16 Br N O3 S Cc1ccc(cc1....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 2NPA - MMB C25 H28 N2 O5 CCCO/N=C(C....
2 1K7L - 544 C31 H30 N2 O5 Cc1c(nc(o1....
3 5GTP - MYR C14 H28 O2 CCCCCCCCCC....
4 3LMP Ki = 14 nM CEK C28 H23 N O7 CC(=O)C1=C....
5 5GTN - Q35 C33 H35 N3 O9 CC[C@H](c1....
6 3VN2 - TLS C33 H30 N4 O2 CCCc1nc2c(....
7 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
8 3V9Y - 24L C32 H29 N O9 CC(=O)C1=C....
9 4F9M - FCM C30 H26 F N O7 CCc1cc(c2c....
10 3CWD - LNB C18 H31 N O4 CCCCCC=C(/....
11 2HFP ic50 = 3 nM NSI C30 H23 F3 N2 O4 S COc1ccc(cc....
12 4HEE - 14R C31 H27 N7 O CCc1nc2c(n....
13 2P54 - 735 C23 H21 F3 N2 O4 S Cc1c(sc(n1....
14 3ET3 - ET1 C19 H19 N O6 S COc1ccc(cc....
15 3ET1 - ET1 C19 H19 N O6 S COc1ccc(cc....
16 3T03 Ki = 160 nM 3T0 C19 H16 Br N O3 S Cc1ccc(cc1....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 families.
1 2NPA - MMB C25 H28 N2 O5 CCCO/N=C(C....
2 1K7L - 544 C31 H30 N2 O5 Cc1c(nc(o1....
3 5GTP - MYR C14 H28 O2 CCCCCCCCCC....
4 3LMP Ki = 14 nM CEK C28 H23 N O7 CC(=O)C1=C....
5 5GTN - Q35 C33 H35 N3 O9 CC[C@H](c1....
6 3VN2 - TLS C33 H30 N4 O2 CCCc1nc2c(....
7 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
8 3V9Y - 24L C32 H29 N O9 CC(=O)C1=C....
9 4F9M - FCM C30 H26 F N O7 CCc1cc(c2c....
10 3CWD - LNB C18 H31 N O4 CCCCCC=C(/....
11 2HFP ic50 = 3 nM NSI C30 H23 F3 N2 O4 S COc1ccc(cc....
12 4HEE - 14R C31 H27 N7 O CCc1nc2c(n....
13 2P54 - 735 C23 H21 F3 N2 O4 S Cc1c(sc(n1....
14 3ET3 - ET1 C19 H19 N O6 S COc1ccc(cc....
15 3ET1 - ET1 C19 H19 N O6 S COc1ccc(cc....
16 3T03 Ki = 160 nM 3T0 C19 H16 Br N O3 S Cc1ccc(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3T0; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3T0 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3T03; Ligand: 3T0; Similar sites found with APoc: 201
This union binding pocket(no: 1) in the query (biounit: 3t03.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1UVC STE None
2 2QZT PLM None
3 2BP1 FLC 1.05634
4 3WYJ H78 1.18577
5 1POC GEL 1.49254
6 4DR9 BB2 1.5625
7 2PSJ CEI 1.76056
8 4XB4 45D 1.97368
9 5XJ8 NKO 1.99005
10 5XJ7 87O 1.99005
11 3V1S 0LH 2.11268
12 4IGH FMN 2.11268
13 4IGH ORO 2.11268
14 4IGH 1EA 2.11268
15 5OLZ T4E 2.11268
16 2CIX CEJ 2.11268
17 4AUT FAD 2.11268
18 1FK5 OLA 2.15054
19 2VWT PYR 2.24719
20 5NM7 GLY 2.25564
21 3WDM ADN 2.29885
22 3PVT 3HC 2.3166
23 2OBD PCW 2.46479
24 3CHT 4NB 2.46479
25 6FBA D48 2.46479
26 3W68 VIV 2.63158
27 3DTU DXC 2.67176
28 4JMU 1ML 2.67857
29 5VRH OLB 2.8169
30 3COW 52H 2.8169
31 4CLI 5P8 2.8169
32 5Z1N PEF 2.97619
33 5CSD ACD 3.14465
34 5LUN OGA 3.16901
35 3R9V DXC 3.16901
36 4P8K FAD 3.16901
37 4P8K 38C 3.16901
38 5TO8 7FM 3.19149
39 5LPA ATP 3.33333
40 5LPA 71R 3.33333
41 1S17 GNR 3.33333
42 5DUF G7A 3.42205
43 2ET1 GLV 3.48259
44 5AZC PGT 3.52113
45 3CH6 NAP 3.52113
46 3CH6 311 3.52113
47 3W54 RNB 3.52113
48 5IM3 DTP 3.52113
49 5B4B LP5 3.62903
50 2XXP DSL 3.87324
51 4QEK GLC 3.87324
52 5E58 CPZ 3.87324
53 2FDW D3G 3.87324
54 3P3G 3P3 3.87324
55 3P3G UKW 3.87324
56 2UW1 GVM 3.87324
57 4A1O JLN 3.87324
58 4RQL SNE 3.87324
59 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 4
60 3SCM LGN 4.0404
61 3QUZ QUV 4.0404
62 3G08 FEE 4.0404
63 5KAU RHQ 4.24242
64 5BYK A3P 4.2471
65 5BYK OAQ 4.2471
66 2PR5 FMN 4.54545
67 2BCG GER 4.57746
68 2GWH PCI 4.57746
69 4ZBR DIF 4.57746
70 4ZBR NPS 4.57746
71 3ND6 ATP 4.67836
72 1OLM VTQ 4.92958
73 5CHR 4NC 4.92958
74 1NP7 FAD 4.92958
75 4OMJ 2TX 5.03597
76 5TIV A3P 5.13834
77 5IUY BOG 5.28169
78 4JX1 CAH 5.30973
79 4J7Q B7N 5.40541
80 3T50 FMN 5.46875
81 4M73 SAH 5.6338
82 4V24 GYR 5.98592
83 4KBS PX2 6.04651
84 3RUG DB6 6.22407
85 5MTE BB2 6.56934
86 4GCZ FMN 6.69014
87 1LEK GLU GLN TYR LYS PHE TYR SER VAL 6.93431
88 1XQP 8HG 7.03125
89 4MRP GSH 7.04225
90 6BR9 PGV 7.04225
91 5MWY YNU 7.39437
92 5EK3 5PK 7.39437
93 2ZCQ B65 7.39437
94 1NHZ 486 7.5
95 5UC4 83S 7.72727
96 3P7N FMN 7.75194
97 2I0G I0G 7.7821
98 3FSM 2NC 7.88177
99 5BV6 35G 7.89474
100 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 8
101 3HUJ AGH 8.08081
102 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 8.08081
103 5C9J DAO 8.08081
104 5G5W R8C 8.09859
105 4UDB CV7 8.09859
106 5L7G 6QE 8.09859
107 5Y6Q MCN 8.09859
108 4LSJ LSJ 8.13953
109 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 8.16327
110 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 8.16327
111 5HCV 60R 8.17121
112 1M2Z DEX 8.17121
113 3BQD DAY 8.23529
114 4P6X HCY 8.23529
115 1U3R 338 8.29876
116 2A3I C0R 8.3004
117 4J26 EST 8.33333
118 4P6W MOF 8.33333
119 3RY9 1CA 8.4
120 3RMK BML 8.43373
121 2IXB A2G 8.4507
122 4X6F 3XU 8.54093
123 5CX6 CDP 8.80282
124 3NB0 G6P 8.80282
125 3EEL 53T 8.81057
126 4FLP JQ1 9.2437
127 4E2J MOF 9.6
128 2Q1H AS4 9.6
129 3GN8 DEX 9.63855
130 5UFS 1TA 9.67742
131 1MT1 AG2 9.73451
132 4WH9 3M8 9.83607
133 4B7S QLE 9.85915
134 1MID LAP 9.89011
135 5SVV FMN 10.219
136 5OCA 9QZ 10.3175
137 5UC1 486 10.3604
138 5EIN NAP 11.1111
139 1XVB BHL 11.2676
140 6FS0 E4W 11.3208
141 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 11.9718
142 4WUJ FMN 12.2449
143 4F7E 0SH 12.2449
144 3L9R L9R 12.2449
145 3WXL ADP 12.3239
146 5IF4 6AK 12.5786
147 3D9F N6C 13.0282
148 1RL4 BRR 13.2979
149 2OI9 GLN LEU SER PRO PHE PRO PHE ASP LEU 13.4078
150 2V5E SCR 13.8614
151 1AOE GW3 14.0625
152 1AOE NDP 14.0625
153 2V92 ATP 16.5605
154 2V92 AMP 16.5605
155 5Z84 CHD 16.6667
156 5W97 CHD 16.6667
157 5ZCO PGV 16.6667
158 5Z84 PGV 16.6667
159 5ZCO PEK 16.6667
160 1UUY PPI 16.7665
161 4YHQ G10 17.1717
162 1G27 BB1 17.2619
163 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 17.6471
164 3E2M E2M 17.8378
165 4OGQ 1O2 21.6216
166 4OGQ 7PH 21.6216
167 1N9L FMN 22.0183
168 3HYW DCQ 22.2222
169 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 22.2222
170 2A1L PCW 22.2222
171 5UL5 PLM 22.2222
172 5UL5 8D7 22.2222
173 4RSE PLM 22.2222
174 5LXB 7A9 23.5537
175 3AQT RCO 27.7778
176 3V49 PK0 29.3233
177 4NAT 2W5 29.375
178 5LWY OLA 33.3333
179 5LX9 OLB 33.3333
180 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 33.3333
181 6GG9 FMN 33.3333
182 4Q0A 4OA 34.1549
183 2R40 20E 35.3383
184 2O4J VD4 35.9155
185 3KFC 61X 35.9684
186 3L0E G58 37.1542
187 1N46 PFA 37.2093
188 3KMZ EQO 37.9699
189 5XPL 8C9 38.0074
190 2Z7I 742 38.8889
191 4YSX E23 38.8889
192 3DCT 064 39.5745
193 3FAL REA 39.8496
194 5APK 76E 40.3774
195 5NTW 98N 40.4669
196 3RUU 37G 40.6114
197 3OKI OKI 40.7725
198 5K13 6Q7 41.0569
199 4S15 4D8 41.6667
200 5IXK 6EW 41.6667
201 1T27 PCW 44.4444
Pocket No.: 2; Query (leader) PDB : 3T03; Ligand: 3T0; Similar sites found with APoc: 90
This union binding pocket(no: 2) in the query (biounit: 3t03.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5TVI MYR None
2 3KYQ DPV None
3 5KZV HCD None
4 5YVR NDP 1.40845
5 3PA8 621 1.5748
6 3D78 NBB 1.68067
7 5IBE 69M 1.76056
8 5K53 STE 1.9084
9 1O6U PLM 2.11268
10 4QXB OGA 2.11268
11 4RW3 SHV 2.46479
12 3QKD HI0 2.76243
13 2RH1 CLR 2.8169
14 3K5X P8D 2.8169
15 4PGK Y69 2.86885
16 3G5D 1N1 3.16901
17 5LUN ARG 3.16901
18 2HFK E4H 3.16901
19 4F06 PHB 3.16901
20 3LN0 52B 3.52113
21 1IID NHM 3.5545
22 2WDA L42 3.66013
23 1ZPD CIT 3.87324
24 4O4Z N2O 3.8961
25 4M51 BEZ 4.22535
26 1EYQ NAR 4.5045
27 4LAE 1VM 4.79042
28 4LAE NAP 4.79042
29 3PE2 E1B 4.92958
30 4F4P 0SB 5.49451
31 3KV4 OGA 5.59284
32 6CB2 OLC 5.6338
33 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 5.6338
34 5NKB 8ZT 5.6338
35 2D5X L35 5.67376
36 4K10 NI9 5.98592
37 2BHW NEX 6.03448
38 3ZJQ NCA 6.15385
39 5V4R MGT 6.17284
40 4L77 CNL 6.33803
41 4RYV ZEA 6.45161
42 2GL0 ADN 6.58683
43 2G36 TRP 6.69014
44 1TV5 N8E 6.69014
45 3D72 FAD 6.71141
46 6GBV FMN 6.84932
47 1XX4 BAM 6.89655
48 2UYT LRH 7.04225
49 2UYT ADP 7.04225
50 1YYE 196 7.46269
51 3E3U NVC 7.61421
52 4F4S EFO 7.89474
53 6BR8 PGV 7.93651
54 5WL1 CUY 8.08081
55 3UP3 XCA 8.23045
56 5TV6 PML 8.33333
57 4OAR 2S0 8.52713
58 4M0R 644 8.97098
59 5ECP JAA 9.15493
60 5ECP MET 9.15493
61 5ECP ATP 9.15493
62 6B5Q PPI CZS 2KY MLY 1XY 10.2222
63 2QQD AG2 10.7143
64 4HIA FMN 10.7955
65 4HBM 0Y7 10.8333
66 4G31 0WH 11.1111
67 1XVB 3BR 11.2676
68 4MA7 P2Z 11.4035
69 4R38 RBF 11.4286
70 3N9Q OGA 11.6197
71 3N9O OGA 11.6197
72 3N9P OGA 11.6197
73 2Z6D FMN 12.3077
74 3RV5 DXC 12.3596
75 4WT2 3UD 12.381
76 1EWF PC1 12.6761
77 5ZCO CHD 16.6667
78 2DYR PGV 16.6667
79 5DJU FMN 30.3448
80 3MBG FAD 31.6547
81 3JZB 4HY 32.5843
82 5LWY OLB 33.3333
83 1T0S BML 33.3333
84 5U9J GER 33.3333
85 5LX9 OLA 33.3333
86 1M13 HYF 35.2113
87 3VRV YSD 38.0074
88 4WAS NAP 38.8889
89 3FAL LO2 39.8496
90 4OIV XX9 42.0354
91 1XAJ NAD 50
92 1XAJ CRB 50
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