Receptor
PDB id Resolution Class Description Source Keywords
1K7L 2.5 Å EC: 2.3.1.48 THE 2.5 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF THE HUMAN PPARALPHA LIGAND BINDING DOMAIN BOUND WITH GW409544 AND A C O-ACTIVATOR PEPTIDE. HOMO SAPIENS THE 2.5 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF THE HUMAN PPARALPHA LIGAND BINDING DOMAIN BOUND WITH GW409544 AND A COACTIVATOR PEPTIDE TRANSCRIPTION
Ref.: STRUCTURAL DETERMINANTS OF LIGAND BINDING SELECTIVITY BETWEEN THE PEROXISOME PROLIFERATOR-ACTIVATED RECEPTORS. PROC.NATL.ACAD.SCI.USA V. 98 13919 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
544 A:469;
C:470;
E:501;
G:601;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
510.58 C31 H30 N2 O5 Cc1c(...
YT3 C:469;
E:469;
Invalid;
Invalid;
none;
none;
submit data
88.906 Y [Y+3]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1K7L 2.5 Å EC: 2.3.1.48 THE 2.5 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF THE HUMAN PPARALPHA LIGAND BINDING DOMAIN BOUND WITH GW409544 AND A C O-ACTIVATOR PEPTIDE. HOMO SAPIENS THE 2.5 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF THE HUMAN PPARALPHA LIGAND BINDING DOMAIN BOUND WITH GW409544 AND A COACTIVATOR PEPTIDE TRANSCRIPTION
Ref.: STRUCTURAL DETERMINANTS OF LIGAND BINDING SELECTIVITY BETWEEN THE PEROXISOME PROLIFERATOR-ACTIVATED RECEPTORS. PROC.NATL.ACAD.SCI.USA V. 98 13919 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 1K7L - 544 C31 H30 N2 O5 Cc1c(nc(o1....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 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 3V9Y - 24L C32 H29 N O9 CC(=O)C1=C....
8 4F9M - FCM C30 H26 F N O7 CCc1cc(c2c....
9 3CWD - LNB C18 H31 N O4 CCCCCC=C(/....
10 2HFP ic50 = 3 nM NSI C30 H23 F3 N2 O4 S COc1ccc(cc....
11 2P54 - 735 C23 H21 F3 N2 O4 S Cc1c(sc(n1....
12 3ET1 - ET1 C19 H19 N O6 S COc1ccc(cc....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 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 3V9Y - 24L C32 H29 N O9 CC(=O)C1=C....
8 4F9M - FCM C30 H26 F N O7 CCc1cc(c2c....
9 3CWD - LNB C18 H31 N O4 CCCCCC=C(/....
10 2HFP ic50 = 3 nM NSI C30 H23 F3 N2 O4 S COc1ccc(cc....
11 2P54 - 735 C23 H21 F3 N2 O4 S Cc1c(sc(n1....
12 4DM6 - TTB C24 H28 O2 C/C(=Cc1cc....
13 3ET1 - ET1 C19 H19 N O6 S COc1ccc(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 544; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 544 1 1
2 570 0.657143 0.898305
3 GW4 0.54386 0.825397
4 MMB 0.454545 0.705882
5 L92 0.418182 0.650794
6 ZAA 0.404959 0.657534
7 RO7 0.4 0.734375
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1K7L; Ligand: 544; Similar sites found: 85
This union binding pocket(no: 1) in the query (biounit: 1k7l.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1N9L FMN 0.005601 0.41454 None
2 3E2M E2M 0.01526 0.40475 None
3 4DOL PLM 0.007985 0.41108 1.38249
4 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.0005229 0.51505 1.38889
5 4ORM ORO 0.009074 0.42015 1.38889
6 4ORM 2V6 0.009074 0.42015 1.38889
7 4ORM FMN 0.009074 0.42015 1.38889
8 4UCC ZKW 0.01304 0.43346 1.71674
9 1TV5 N8E 0.01921 0.41585 2.08333
10 1EWF PC1 0.005899 0.41135 2.08333
11 1LQY BB2 0.003447 0.42765 2.17391
12 1NF8 BOG 0.0009588 0.49467 2.89855
13 3Q2H QHF 0.01007 0.40318 3.125
14 2JFZ 003 0.01981 0.40252 3.13725
15 4I67 G G G RPC 0.02311 0.40353 3.44828
16 3TDC 0EU 0.0002028 0.52044 3.47222
17 5AZC PGT 0.0123 0.42175 3.47222
18 3QCP FAD 0.001331 0.42099 3.47222
19 4MNS 2AX 0.003065 0.43005 3.77358
20 1TMX HGX 0.004607 0.41156 3.81944
21 1XM4 PIL 0.01425 0.41013 4.27136
22 5B4B LP5 0.001972 0.41881 4.43548
23 3MBG FAD 0.004463 0.40022 5.03597
24 3T58 FAD 0.002856 0.41235 5.55556
25 3OGN 3OG 0.01075 0.4052 5.64516
26 3LDW ZOL 0.004511 0.40703 5.90278
27 2XEM SSV 0.01123 0.41921 6
28 3I6B KDO 0.02501 0.40979 6.11111
29 3LLI FAD 0.0015 0.41405 6.13027
30 1PZO CBT 0.001688 0.43297 6.46388
31 4HBM 0Y7 0.007804 0.4082 6.66667
32 5L7G 6QE 0.0006538 0.42114 7.29167
33 3G5N PB2 0.01061 0.419 7.29167
34 2BYC FMN 0.01611 0.40389 7.29927
35 4QJR PIZ 0.003045 0.40679 7.34694
36 1ZDT PEF 0.0005275 0.43858 7.46888
37 5G5W R8C 0.0001845 0.4567 7.5
38 4WT2 3UD 0.001825 0.41869 7.61905
39 3IX9 MTX 0.007315 0.41281 7.98611
40 2CB8 MYA 0.01123 0.43108 8.04598
41 1YMT DR9 0.0008422 0.4321 8.13008
42 4LWU 20U 0.001555 0.4521 8.23529
43 3RY9 1CA 0.002346 0.43523 8.4
44 1SR7 MOF 0.001354 0.42821 8.49421
45 4OAR 2S0 0.0006914 0.41017 8.52713
46 4E2J MOF 0.001742 0.42608 8.8
47 3GN8 DEX 0.002888 0.42369 8.83534
48 5UFS 1TA 0.001235 0.43233 8.87097
49 5V4R MGT 0.001441 0.48581 9.25926
50 1M2Z BOG 0.001925 0.49235 10.1167
51 1M2Z DEX 0.003551 0.41979 10.1167
52 4P6W MOF 0.004388 0.40929 10.3175
53 3KV4 OGA 0.02499 0.4113 10.7639
54 2VWA PTY 0.004115 0.44519 10.8911
55 3W54 RNB 0.004913 0.42066 11.8056
56 5AAV GW5 0.00001028 0.54249 13.0952
57 3V49 PK0 0.002049 0.40986 13.1579
58 2QE4 JJ3 0.0002667 0.47833 13.3065
59 2AX9 BHM 0.005204 0.41363 13.6719
60 3KP6 SAL 0.01691 0.41282 14.5695
61 1J78 VDY 0.02389 0.40669 16.3194
62 4F4S EFO 0.01163 0.42731 17.1053
63 5L2J 70E 0.02154 0.40464 18.3673
64 5L2J 6UL 0.02423 0.40116 18.3673
65 4OPC FDA 0.04017 0.40478 18.75
66 2BJ4 OHT 0.001092 0.40206 20.1389
67 4QWT ACD 0.002606 0.40946 23.8095
68 1YOK P6L 0.004154 0.41336 25
69 1YUC EPH 0.001532 0.42018 25.098
70 4UDB CV7 0.0008626 0.43177 26.1029
71 1ZDU P3A 0.004145 0.40149 26.1224
72 3PMA SCR 0.03168 0.40417 27.5862
73 4YV5 SVR 0.01501 0.43043 28.5714
74 5LX9 OLB 0.01505 0.4053 28.5714
75 2E2R 2OH 0.003246 0.41659 34.0164
76 3VRV YSD 0.001192 0.44757 34.3173
77 1DB1 VDX 0.003243 0.41414 35.9073
78 1N83 CLR 0.003278 0.40238 37.037
79 2XN5 FUN 0.003466 0.44463 38.0952
80 5NTW 98N 0.005624 0.40186 38.5214
81 3KFC 61X 0.0008015 0.43884 39.1304
82 3FAL LO2 0.002577 0.41689 39.8496
83 5IXK 6EW 0.002858 0.41507 39.9123
84 4ZOM 4Q3 0.003472 0.44319 40.4444
85 3KMZ EQO 0.00283 0.40958 47.3684
Pocket No.: 2; Query (leader) PDB : 1K7L; Ligand: 544; Similar sites found: 13
This union binding pocket(no: 2) in the query (biounit: 1k7l.bio4) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5IR4 ZPE 0.009044 0.40808 3.125
2 2JFZ DGL 0.02526 0.4001 3.13725
3 5K7H IVC 0.001636 0.40494 3.4632
4 2P1C GG3 0.003806 0.4102 4.86111
5 3P7N FMN 0.008122 0.40585 5.03876
6 3D9F FAD 0.01807 0.40246 6.16438
7 3D9F N6C 0.01807 0.40246 6.16438
8 4XCP PLM 0.04127 0.40025 7.64706
9 4LAE NAP 0.01582 0.40426 7.78443
10 4LAE 1VM 0.01582 0.40426 7.78443
11 4OAS 2SW 0.004641 0.40802 8.33333
12 1XVB BHL 0.005347 0.41485 13.8889
13 3LQV ADE 0.01404 0.42173 22.6087
Pocket No.: 3; Query (leader) PDB : 1K7L; Ligand: 544; Similar sites found: 8
This union binding pocket(no: 3) in the query (biounit: 1k7l.bio3) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5DCH 1YO 0.02556 0.41187 2.08333
2 3LN0 52B 0.0113 0.4074 2.77778
3 4XH0 ADP 0.02928 0.40765 3.47222
4 2YOO K2B 0.002979 0.42672 5.20833
5 1ZOY UQ1 0.02502 0.41293 11.4286
6 4G8R 96P 0.03225 0.40511 17.8191
7 5U9J GER 0.0159 0.41578 28.5714
8 3L0E G58 0.0008364 0.43062 41.1067
Pocket No.: 4; Query (leader) PDB : 1K7L; Ligand: 544; Similar sites found: 9
This union binding pocket(no: 4) in the query (biounit: 1k7l.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2PR5 FMN 0.008918 0.40555 None
2 1Q8A HCS 0.03985 0.40065 1.38889
3 3GXO MQA 0.02286 0.40768 3.125
4 1YRX FMN 0.01886 0.40061 5.78512
5 2ZL4 ALA ALA ALA ALA 0.02564 0.40923 8.16327
6 2Y69 CHD 0.04366 0.40217 14.2857
7 2Z7I 742 0.01575 0.41134 33.3333
8 1T27 PCW 0.01193 0.40041 38.0952
9 3SLS 77D 0.01748 0.4022 42.8571
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