Receptor
PDB id Resolution Class Description Source Keywords
3V2N 1.8 Å NON-ENZYME: BINDING COMPCC IN COMPLEX WITH FATTY ACIDS MUS MUSCULUS COILED COIL FATTY ACIDS STORAGE PROTEIN BINDING
Ref.: THE PENTAMERIC CHANNEL OF COMPCC IN COMPLEX WITH DI FATTY ACIDS. PLOS ONE V. 7 48130 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MYR A:1;
 Valid;
 none;
 Kd = 0.8 uM
228.371 C14 H28 O2 CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3V2Q 2.2 Å NON-ENZYME: BINDING COMPCC IN COMPLEX WITH FATTY ACIDS MUS MUSCULUS COILED COIL PALMITIC ACID STORAGE PROTEIN BINDING
Ref.: THE PENTAMERIC CHANNEL OF COMPCC IN COMPLEX WITH DI FATTY ACIDS. PLOS ONE V. 7 48130 2012
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 3V2Q Kd = 0.51 uM PLM C16 H32 O2 CCCCCCCCCC....
2 1MZ9 - VDY C27 H44 O2 C[C@H](CCC....
3 3V2P Kd = 0.44 uM STE C18 H36 O2 CCCCCCCCCC....
4 3V2N Kd = 0.8 uM MYR C14 H28 O2 CCCCCCCCCC....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 3V2Q Kd = 0.51 uM PLM C16 H32 O2 CCCCCCCCCC....
2 1MZ9 - VDY C27 H44 O2 C[C@H](CCC....
3 3V2P Kd = 0.44 uM STE C18 H36 O2 CCCCCCCCCC....
4 3V2N Kd = 0.8 uM MYR C14 H28 O2 CCCCCCCCCC....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 3V2Q Kd = 0.51 uM PLM C16 H32 O2 CCCCCCCCCC....
2 1MZ9 - VDY C27 H44 O2 C[C@H](CCC....
3 3V2P Kd = 0.44 uM STE C18 H36 O2 CCCCCCCCCC....
4 3V2N Kd = 0.8 uM MYR C14 H28 O2 CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MYR; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 PLM 1 1
2 STE 1 1
3 MYR 1 1
4 TDA 1 1
5 F23 1 1
6 DAO 1 1
7 X90 1 1
8 DCR 1 1
9 KNA 1 1
10 11A 1 1
11 EW8 1 1
12 F15 1 1
13 DKA 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 ELA 0.71875 0.954545
20 NER 0.71875 0.954545
21 OLA 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 BMJ 0.5 0.954545
37 BNV 0.5 0.954545
38 D0G 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 56S 0.459459 0.653846
43 HXD 0.459459 0.807692
44 T4T 0.459459 0.8
45 ODT 0.452381 0.782609
46 3X1 0.444444 0.818182
47 LNL 0.44186 0.826087
48 9J6 0.441176 0.666667
49 OOA 0.441176 0.76
50 CUY 0.435897 0.68
51 CNS 0.435897 0.68
52 6UL 0.435897 0.68
53 5UF 0.432432 0.807692
54 243 0.428571 0.807692
55 EKG 0.418605 0.606061
56 GYM 0.418605 0.606061
57 1QW 0.418605 0.606061
58 OC9 0.413793 0.75
59 PL3 0.413793 0.75
60 F09 0.413793 0.75
61 DE1 0.413793 0.75
62 1DO 0.413793 0.75
63 O8N 0.413793 0.75
64 T25 0.403846 0.677419
Similar Ligands (3D)
Ligand no: 1; Ligand: MYR; Similar ligands found: 16
No: Ligand Similarity coefficient
1 SSV 0.9638
2 B33 0.9436
3 SP5 0.9377
4 ACA ACA 0.9228
5 M21 0.9224
6 C14 0.9194
7 SPM 0.9156
8 BDD 0.9155
9 TER 0.9111
10 MD2 0.9000
11 Y39 0.8981
12 FKS 0.8943
13 3M5 0.8780
14 XS6 0.8690
15 O4B 0.8633
16 BOM 0.8611
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3V2Q; Ligand: PLM; 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: 3v2q.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3V2Q; Ligand: PLM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3v2q.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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