Receptor
PDB id Resolution Class Description Source Keywords
2NPA 2.3 Å NON-ENZYME: SIGNAL_HORMONE THE CRYSTAL STRUCTURE OF THE HUMAN PPARAPLPHA LIGAND BINDING DOMAIN IN COMPLEX WITH A A-HYDROXYIMINO P HENYLPROPANOIC ACID HOMO SAPIENS PROTEIN-AGONIST COMPLEX TRANSCRIPTION
Ref.: DESIGN AND SYNTHESIS OF OXIME ETHERS OF ALPHA-ACYL-BETA-PHENYLPROPANOIC ACIDS AS PPAR DUAL AGONISTS BIOORG.MED.CHEM.LETT. V. 17 937 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MMB A:1201;
C:2201;
Valid;
Valid;
none;
none;
submit data
436.5 C25 H28 N2 O5 CCCO/...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2NPA 2.3 Å NON-ENZYME: SIGNAL_HORMONE THE CRYSTAL STRUCTURE OF THE HUMAN PPARAPLPHA LIGAND BINDING DOMAIN IN COMPLEX WITH A A-HYDROXYIMINO P HENYLPROPANOIC ACID HOMO SAPIENS PROTEIN-AGONIST COMPLEX TRANSCRIPTION
Ref.: DESIGN AND SYNTHESIS OF OXIME ETHERS OF ALPHA-ACYL-BETA-PHENYLPROPANOIC ACIDS AS PPAR DUAL AGONISTS BIOORG.MED.CHEM.LETT. V. 17 937 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 2NPA - MMB C25 H28 N2 O5 CCCO/N=C(C....
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: MMB; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 MMB 1 1
2 544 0.454545 0.705882
3 UNT 0.409524 0.619718
4 570 0.40678 0.701493
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2NPA; Ligand: MMB; Similar sites found: 67
This union binding pocket(no: 1) in the query (biounit: 2npa.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3E2M E2M 0.008058 0.42799 None
2 3RV5 DXC 0.02349 0.41858 None
3 4ORM ORO 0.002852 0.45496 1.48148
4 4ORM FMN 0.002852 0.45496 1.48148
5 4ORM 2V6 0.002852 0.45496 1.48148
6 4B7E OGA 0.02876 0.40166 1.48148
7 3QCP FAD 0.00269 0.42153 1.85185
8 1EWF PC1 0.004177 0.42965 2.22222
9 1TV5 N8E 0.02438 0.40446 2.22222
10 3C88 ARG ARG GLY CYS NH2 0.02132 0.40293 2.22222
11 4QWT ACD 0.006971 0.40388 2.59259
12 4JD3 PLM 0.0192 0.40336 2.59259
13 4JD3 COA 0.01852 0.40232 2.59259
14 2C78 PUL 0.02451 0.40606 2.96296
15 2AXR ABL 0.02701 0.4033 2.96296
16 3GDQ ADP 0.01409 0.40074 2.96296
17 2JFZ 003 0.02591 0.40691 3.13725
18 2JFZ DGL 0.03135 0.40297 3.13725
19 4PGK Y69 0.01759 0.40151 3.27869
20 5IR4 ZPE 0.008266 0.41825 3.33333
21 5AZC PGT 0.00797 0.44149 3.7037
22 4MNS 2AX 0.005076 0.43244 3.77358
23 5B4B LP5 0.01034 0.40196 4.43548
24 2XXP DSL 0.0219 0.41526 4.44444
25 3IX9 MTX 0.002129 0.40326 4.73684
26 2W90 6PG 0.007013 0.40225 5.92593
27 3LDW ZOL 0.01191 0.40051 6.2963
28 1PZO CBT 0.002358 0.43972 6.46388
29 3LLI FAD 0.004015 0.41562 6.51341
30 3G5N PB2 0.02062 0.42086 6.66667
31 4HBM 0Y7 0.002575 0.40111 6.66667
32 2I0G I0G 0.01877 0.40786 7.393
33 1ZDT PEF 0.001916 0.4294 7.46888
34 4WT2 3UD 0.00234 0.42718 7.61905
35 4XCP PLM 0.0335 0.40188 7.64706
36 1YMT DR9 0.001957 0.43053 8.13008
37 5HCV 60R 0.002629 0.41065 8.17121
38 4LWU 20U 0.0009465 0.40644 8.23529
39 2A3I C0R 0.00476 0.40437 8.3004
40 4OAS 2SW 0.0007503 0.40863 8.33333
41 3WHB DCC 0.01314 0.40208 8.76289
42 4H07 IPH 0.008843 0.40362 9.74026
43 3ZJQ NCA 0.03473 0.40465 10.7692
44 2BJ4 OHT 0.004324 0.40124 11.9048
45 2Q2Y MKR 0.02483 0.4159 12.2222
46 2Q2Y ADP 0.02483 0.4159 12.2222
47 3W54 RNB 0.001764 0.43386 12.5926
48 5AAV GW5 0.00003268 0.53926 13.0952
49 2QE4 JJ3 0.0004196 0.48498 13.3065
50 4WO4 JLS 0.01253 0.40816 19
51 3HUJ AGH 0.01833 0.40596 19.1919
52 5L2J 6UL 0.02827 0.40759 19.3878
53 5L2J 70E 0.02992 0.40759 19.3878
54 1YOK P6L 0.002858 0.4326 25
55 1YUC EPH 0.003158 0.4201 25.098
56 1ZDU P3A 0.005145 0.40952 26.1224
57 1M13 HYF 0.00007191 0.49733 31.1111
58 1DB1 VDX 0.002003 0.43568 35.9073
59 3DCT 064 0.002204 0.4236 36.5957
60 3OKI OKI 0.0009966 0.4576 37.3391
61 3RUU 37G 0.002352 0.42708 37.5546
62 5ICK FEZ 0.001325 0.41837 37.5546
63 4DK7 0KS 0.0002408 0.46743 39.2713
64 4OIV XX9 0.003762 0.43064 39.823
65 4YV5 SVR 0.0245 0.42992 40
66 2E2R 2OH 0.00671 0.41502 40
67 1DKF BMS 0.002713 0.41637 41.2017
Pocket No.: 2; Query (leader) PDB : 2NPA; Ligand: MMB; Similar sites found: 12
This union binding pocket(no: 2) in the query (biounit: 2npa.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1TMX HGX 0.006816 0.40121 4.07407
2 2V92 AMP 0.01771 0.40058 5.74713
3 2X1L MET 0.02217 0.41346 5.92593
4 4QJR PIZ 0.002453 0.41662 7.34694
5 1U3R 338 0.001077 0.40371 7.88382
6 2VWA PTY 0.03303 0.40539 8.91089
7 3BQD DAY 0.003282 0.40021 10.1961
8 1ZOY UQ1 0.0322 0.40446 11.4286
9 1J78 OLA 0.04772 0.4036 17.4074
10 4OPC PGT 0.02484 0.42202 20
11 4OPC FDA 0.02369 0.42023 20
12 5UNJ RJW 0.00075 0.40925 26.1224
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