Receptor
PDB id Resolution Class Description Source Keywords
5GTP 2.35 Å NON-ENZYME: SIGNAL_HORMONE THE AGONIST-FREE STRUCTURE OF HUMAN PPARGAMMA LIGAND BINDING THE PRESENCE OF THE SRC-1 COACTIVATOR PEPTIDE HOMO SAPIENS PPARGAMMA SRC-1 TRANSCRIPTION
Ref.: STRUCTURAL BASIS FOR DIFFERENTIAL ACTIVITIES OF ENA PPAR GAMMA AGONISTS: BINDING OF S35 TO THE ALTERNAT BIOCHIM. BIOPHYS. ACTA V.1865 674 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MYR A:501;
Valid;
none;
submit data
228.371 C14 H28 O2 CCCCC...
GOL A:502;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FUR 2.3 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF PPARG IN COMPLEX WITH INT131 HOMO SAPIENS NUCLEAR RECEPTOR PPARGAMMA PARTIAL AGONIST ACTIVATOR ALTSPLICING DIABETES MELLITUS DISEASE MUTATION DNA-BINDINGBINDING NUCLEUS OBESITY PHOSPHOPROTEIN POLYMORPHISM RETRANSCRIPTION TRANSCRIPTION REGULATION ZINC ZINC-FINGERTRANSCRIPTION-TRANSCRIPTION REGULATOR COMPLEX
Ref.: INT131: A SELECTIVE MODULATOR OF PPAR GAMMA. J.MOL.BIOL. V. 386 1301 2009
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 301 families.
1 5GTP - MYR C14 H28 O2 CCCCCCCCCC....
2 3LMP Ki = 14 nM CEK C28 H23 N O7 CC(=O)C1=C....
3 5GTN - Q35 C33 H35 N3 O9 CC[C@H](c1....
4 3VN2 - TLS C33 H30 N4 O2 CCCc1nc2c(....
5 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
6 3V9Y - 24L C32 H29 N O9 CC(=O)C1=C....
7 4F9M - FCM C30 H26 F N O7 CCc1cc(c2c....
8 3CWD - LNB C18 H31 N O4 CCCCCC=C(/....
9 2Q59 - 240 C28 H24 F3 N O6 Cc1c(c2cc(....
10 1ZGY ic50 = 0.5 uM BRL C18 H19 N3 O3 S CN(CCOc1cc....
11 3FEJ Ki = 0.74 uM CTM C22 H22 Cl N O4 S CCO[C@@H](....
12 3CS8 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
13 3FUR Ki = 10 nM Z12 C21 H12 Cl4 N2 O3 S c1ccc2c(c1....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 221 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 6ILQ ic50 = 0.44 uM AE0 C30 H34 N4 O5 CCCCC1=NC(....
12 4HEE - 14R C31 H27 N7 O CCc1nc2c(n....
13 2HFP ic50 = 3 nM NSI C30 H23 F3 N2 O4 S COc1ccc(cc....
14 2P54 - 735 C23 H21 F3 N2 O4 S Cc1c(sc(n1....
15 3ET3 - ET1 C19 H19 N O6 S COc1ccc(cc....
16 3ET1 - ET1 C19 H19 N O6 S COc1ccc(cc....
17 3T03 Ki = 160 nM 3T0 C19 H16 Br N O3 S Cc1ccc(cc1....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 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 6ILQ ic50 = 0.44 uM AE0 C30 H34 N4 O5 CCCCC1=NC(....
12 4HEE - 14R C31 H27 N7 O CCc1nc2c(n....
13 2HFP ic50 = 3 nM NSI C30 H23 F3 N2 O4 S COc1ccc(cc....
14 2P54 - 735 C23 H21 F3 N2 O4 S Cc1c(sc(n1....
15 3ET3 - ET1 C19 H19 N O6 S COc1ccc(cc....
16 3ET1 - ET1 C19 H19 N O6 S COc1ccc(cc....
17 3T03 Ki = 160 nM 3T0 C19 H16 Br N O3 S Cc1ccc(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MYR; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 KNA 1 1
3 X90 1 1
4 11A 1 1
5 F23 1 1
6 DKA 1 1
7 DCR 1 1
8 PLM 1 1
9 TDA 1 1
10 EW8 1 1
11 STE 1 1
12 DAO 1 1
13 F15 1 1
14 OCA 0.956522 1
15 SHV 0.833333 0.952381
16 KTC 0.793103 0.875
17 AZ1 0.73913 0.64
18 6NA 0.72 0.904762
19 NER 0.71875 0.954545
20 OLA 0.71875 0.954545
21 ELA 0.71875 0.954545
22 PAM 0.666667 0.954545
23 VCA 0.666667 0.954545
24 PML 0.625 0.6
25 3LA 0.606061 0.8
26 LEA 0.6 0.809524
27 MYZ 0.588235 0.909091
28 12H 0.586207 0.615385
29 ODD 0.567568 0.913043
30 BRC 0.566667 0.666667
31 14V 0.555556 0.740741
32 M12 0.545455 0.869565
33 14U 0.542857 0.703704
34 EOD 0.538462 0.7
35 EIC 0.538462 0.913043
36 BNV 0.5 0.954545
37 BMJ 0.5 0.954545
38 D0G 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 HXD 0.459459 0.807692
42 56S 0.459459 0.653846
43 FTT 0.459459 0.807692
44 ODT 0.452381 0.782609
45 3X1 0.444444 0.818182
46 LNL 0.44186 0.826087
47 OOA 0.441176 0.76
48 9J6 0.441176 0.666667
49 CUY 0.435897 0.68
50 CNS 0.435897 0.68
51 6UL 0.435897 0.68
52 5UF 0.432432 0.807692
53 243 0.428571 0.807692
54 GYM 0.418605 0.606061
55 1QW 0.418605 0.606061
56 1DO 0.413793 0.75
57 F09 0.413793 0.75
58 DE1 0.413793 0.75
59 O8N 0.413793 0.75
60 OC9 0.413793 0.75
61 PL3 0.413793 0.75
62 T25 0.403846 0.677419
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FUR; Ligand: Z12; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3fur.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
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