Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PLM A:101;
E:101;
Valid;
Valid;
none;
none;
Kd = 0.22 uM
256.424 C16 H32 O2 CCCCC...
View in 3D viewer
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 473 families.
1 3V2Q Kd = 0.22 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 = 0.32 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 355 families.
1 3V2Q Kd = 0.22 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 = 0.32 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 272 families.
1 3V2Q Kd = 0.22 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 = 0.32 uM MYR C14 H28 O2 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PLM; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 F23 1 1
3 11A 1 1
4 STE 1 1
5 KNA 1 1
6 TDA 1 1
7 DCR 1 1
8 DAO 1 1
9 DKA 1 1
10 PLM 1 1
11 F15 1 1
12 OCA 0.956522 1
13 SHV 0.833333 0.952381
14 KTC 0.793103 0.875
15 AZ1 0.73913 0.64
16 6NA 0.72 0.904762
17 NER 0.71875 0.954545
18 OLA 0.71875 0.954545
19 ELA 0.71875 0.954545
20 VCA 0.666667 0.954545
21 PAM 0.666667 0.954545
22 PML 0.625 0.6
23 3LA 0.606061 0.8
24 LEA 0.6 0.809524
25 MYZ 0.588235 0.909091
26 12H 0.586207 0.615385
27 ODD 0.567568 0.913043
28 BRC 0.566667 0.666667
29 14V 0.555556 0.740741
30 M12 0.545455 0.869565
31 14U 0.542857 0.703704
32 EIC 0.538462 0.913043
33 EOD 0.538462 0.7
34 BUA 0.48 0.666667
35 RCL 0.468085 0.84
36 HXD 0.459459 0.807692
37 56S 0.459459 0.653846
38 ODT 0.452381 0.782609
39 3X1 0.444444 0.818182
40 LNL 0.44186 0.826087
41 CNS 0.435897 0.68
42 6UL 0.435897 0.68
43 5UF 0.432432 0.807692
44 243 0.428571 0.807692
45 GYM 0.418605 0.606061
46 PL3 0.413793 0.75
47 O8N 0.413793 0.75
48 1DO 0.413793 0.75
49 F09 0.413793 0.75
50 OC9 0.413793 0.75
51 DE1 0.413793 0.75
52 T25 0.403846 0.677419
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3V2Q; Ligand: PLM; Similar sites found: 12
This union binding pocket(no: 1) in the query (biounit: 3v2q.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5OCA 9QZ 0.01476 0.43888 None
2 5CSD ACD 0.001466 0.42317 None
3 1U3R 338 0.007702 0.41599 None
4 3TUR DGL 0.0259 0.41291 None
5 3L1N PLM 0.03032 0.40921 None
6 2ET1 GLV 0.03165 0.40849 None
7 2ZL4 ALA ALA ALA ALA 0.03838 0.40371 None
8 4J24 EST 0.02385 0.40308 None
9 3VV5 SLZ 0.03624 0.40113 None
10 5AHS SIN 0.04181 0.40049 None
11 3R9V DXC 0.0181 0.43967 17.7778
12 1D6H COA 0.03249 0.40265 28.8889
Pocket No.: 2; Query (leader) PDB : 3V2Q; Ligand: PLM; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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