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 257 families.
1 3T03 Ki = 160 nM 3T0 C19 H16 Br N O3 S Cc1ccc(cc1....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 3G8I ic50 = 0.038 uM RO7 C24 H23 N O5 S Cc1c(nc(o1....
2 3FEI ic50 = 0.02 uM CTM C22 H22 Cl N O4 S CCO[C@@H](....
3 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
4 2Q59 - 240 C28 H24 F3 N O6 Cc1c(c2cc(....
5 1ZGY ic50 = 0.5 uM BRL C18 H19 N3 O3 S CN(CCOc1cc....
6 3FEJ Ki = 0.74 uM CTM C22 H22 Cl N O4 S CCO[C@@H](....
7 3CS8 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
8 3FUR Ki = 10 nM Z12 C21 H12 Cl4 N2 O3 S c1ccc2c(c1....
9 4HEE - 14R C31 H27 N7 O CCc1nc2c(n....
10 3ET3 - ET1 C19 H19 N O6 S COc1ccc(cc....
11 3V9T - 17L C30 H27 N O8 CCOc1cc2cc....
12 3T03 Ki = 160 nM 3T0 C19 H16 Br N O3 S Cc1ccc(cc1....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3G8I ic50 = 0.038 uM RO7 C24 H23 N O5 S Cc1c(nc(o1....
2 3FEI ic50 = 0.02 uM CTM C22 H22 Cl N O4 S CCO[C@@H](....
3 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
4 2Q59 - 240 C28 H24 F3 N O6 Cc1c(c2cc(....
5 1ZGY ic50 = 0.5 uM BRL C18 H19 N3 O3 S CN(CCOc1cc....
6 3FEJ Ki = 0.74 uM CTM C22 H22 Cl N O4 S CCO[C@@H](....
7 3CS8 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
8 3FUR Ki = 10 nM Z12 C21 H12 Cl4 N2 O3 S c1ccc2c(c1....
9 4HEE - 14R C31 H27 N7 O CCc1nc2c(n....
10 3ET3 - ET1 C19 H19 N O6 S COc1ccc(cc....
11 3V9T - 17L C30 H27 N O8 CCOc1cc2cc....
12 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: 54
This union binding pocket(no: 1) in the query (biounit: 3t03.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BP1 FLC 0.005886 0.43054 1.05634
2 4DR9 BB2 0.006823 0.4037 1.5625
3 2PSJ CEI 0.01784 0.40427 1.76056
4 3V1S 0LH 0.0009745 0.47818 2.11268
5 3Q8G PEE 0.03399 0.40892 2.11268
6 1O6U PLM 0.006277 0.40531 2.11268
7 2CIX CEJ 0.03072 0.40272 2.11268
8 1FK5 OLA 0.001686 0.40087 2.15054
9 3CHT 4NB 0.01617 0.40487 2.46479
10 3DTU DXC 0.007679 0.42875 2.67176
11 4JMU 1ML 0.01458 0.40871 2.67857
12 5VRH OLB 0.006162 0.43179 2.8169
13 5LUN OGA 0.01722 0.40505 3.16901
14 3R9V DXC 0.01877 0.40316 3.16901
15 4QEK GLC 0.01075 0.41639 3.87324
16 2FDW D3G 0.01316 0.40646 3.87324
17 4RQL SNE 0.01766 0.40017 3.87324
18 5CHR 4NC 0.01977 0.40384 4.92958
19 4JX1 CAH 0.01857 0.40144 5.30973
20 1XQP 8HG 0.002365 0.43783 7.03125
21 4MRP GSH 0.002441 0.45025 7.04225
22 1YYE 196 0.003167 0.42268 7.46269
23 1NHZ 486 0.0003057 0.4377 7.5
24 5C9J DAO 0.0078 0.41311 8.08081
25 5G5W R8C 0.00001669 0.44364 8.09859
26 5HCV 60R 0.002383 0.40355 8.17121
27 1M2Z DEX 0.00298 0.40016 8.17121
28 3BQD DAY 0.0004745 0.42395 8.23529
29 4P6X HCY 0.00214 0.40566 8.23529
30 1U3R 338 0.002737 0.41426 8.29876
31 4J26 EST 0.001256 0.44576 8.33333
32 3RY9 1CA 0.002205 0.41783 8.4
33 4OAR 2S0 0.001808 0.40749 8.52713
34 5CX6 CDP 0.006332 0.43041 8.80282
35 4FLP JQ1 0.00537 0.42897 9.2437
36 2Q1H AS4 0.001903 0.41333 9.6
37 4E2J MOF 0.001137 0.41126 9.6
38 5UFS 1TA 0.0008546 0.4081 9.67742
39 4WH9 3M8 0.0289 0.40277 9.83607
40 5OCA 9QZ 0.002872 0.46076 10.3175
41 3WXL ADP 0.009028 0.42625 12.3239
42 1RL4 BRR 0.01409 0.40947 13.2979
43 5LXB 7A9 0.01471 0.41049 23.5537
44 3AQT RCO 0.01551 0.41103 27.7778
45 5LWY OLA 0.002528 0.40944 33.3333
46 2R40 20E 0.0001731 0.42139 35.3383
47 4YSX E23 0.02087 0.40083 38.8889
48 3FAL REA 0.001075 0.44397 39.8496
49 5APK 76E 0.00009039 0.41862 40.3774
50 5NTW 98N 0.0004354 0.40502 40.4669
51 5K13 6Q7 0.001155 0.40728 41.0569
52 4S15 4D8 0.0003489 0.43317 41.6667
53 5IXK 6EW 0.001201 0.41748 41.6667
54 4ZOM 4Q3 0.0002179 0.46999 42.2222
Pocket No.: 2; Query (leader) PDB : 3T03; Ligand: 3T0; Similar sites found: 34
This union binding pocket(no: 2) in the query (biounit: 3t03.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5TVI MYR 0.01345 0.44117 None
2 3KYQ DPV 0.01846 0.40353 None
3 5KZV HCD 0.01691 0.40109 None
4 4QXB OGA 0.01692 0.40108 2.11268
5 4RW3 SHV 0.01972 0.40933 2.46479
6 3K5X P8D 0.01115 0.40568 2.8169
7 2WDA L42 0.005639 0.43637 3.66013
8 1EYQ NAR 0.01424 0.40476 4.5045
9 3KV4 OGA 0.01565 0.4079 5.59284
10 4K10 NI9 0.01321 0.41546 5.98592
11 2BHW NEX 0.02301 0.41023 6.03448
12 5V4R MGT 0.02294 0.40721 6.17284
13 1TV5 N8E 0.02201 0.40393 6.69014
14 3E3U NVC 0.006778 0.40767 7.61421
15 3P7N FMN 0.00398 0.40309 7.75194
16 5L7G 6QE 0.0005389 0.41541 8.09859
17 4UDB CV7 0.0006687 0.40167 8.09859
18 4LSJ LSJ 0.0005977 0.41737 8.13953
19 5TV6 PML 0.01875 0.40318 8.33333
20 3GN8 DEX 0.001728 0.4086 9.63855
21 2QQD AG2 0.02159 0.40007 10.7143
22 4HBM 0Y7 0.007012 0.40699 10.8333
23 1XVB 3BR 0.01179 0.40452 11.2676
24 4MA7 P2Z 0.001386 0.46643 11.4035
25 3N9Q OGA 0.009598 0.4209 11.6197
26 3N9O OGA 0.0124 0.41448 11.6197
27 3N9P OGA 0.01361 0.41332 11.6197
28 5U9J GER 0.01363 0.40571 33.3333
29 5LX9 OLA 0.006575 0.40442 33.3333
30 4Q0A 4OA 0.002032 0.41375 34.1549
31 3KMZ EQO 0.0000967 0.41387 37.9699
32 3DCT 064 0.00009146 0.42807 39.5745
33 3RUU 37G 0.0000777 0.41102 40.6114
34 3OKI OKI 0.001457 0.41396 40.7725
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