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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 510 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 391 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 298 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: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 EW8 1 1
3 TDA 1 1
4 F15 1 1
5 PLM 1 1
6 STE 1 1
7 X90 1 1
8 DAO 1 1
9 KNA 1 1
10 DCR 1 1
11 F23 1 1
12 11A 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 OLA 0.71875 0.954545
21 NER 0.71875 0.954545
22 VCA 0.666667 0.954545
23 PAM 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 EIC 0.538462 0.913043
35 EOD 0.538462 0.7
36 D0G 0.5 0.954545
37 BMJ 0.5 0.954545
38 BNV 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 HXD 0.459459 0.807692
43 56S 0.459459 0.653846
44 ODT 0.452381 0.782609
45 3X1 0.444444 0.818182
46 LNL 0.44186 0.826087
47 9J6 0.441176 0.666667
48 OOA 0.441176 0.76
49 CUY 0.435897 0.68
50 6UL 0.435897 0.68
51 CNS 0.435897 0.68
52 5UF 0.432432 0.807692
53 243 0.428571 0.807692
54 1QW 0.418605 0.606061
55 GYM 0.418605 0.606061
56 O8N 0.413793 0.75
57 1DO 0.413793 0.75
58 PL3 0.413793 0.75
59 OC9 0.413793 0.75
60 DE1 0.413793 0.75
61 F09 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 : 3V2Q; Ligand: PLM; Similar sites found with APoc: 24
This union binding pocket(no: 1) in the query (biounit: 3v2q.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 6EIZ FOH None
2 5OCA 9QZ None
3 5LX9 OLB None
4 2Y69 CHD None
5 5EPQ OLA None
6 2BOY BHO None
7 1U3R 338 None
8 3TUR DGL None
9 5CSD ACD None
10 5W97 CHD None
11 5Z84 CHD None
12 5L8N 6RQ None
13 5LWY OLB None
14 3L1N PLM None
15 6C0B PAM None
16 2ZL4 ALA ALA ALA ALA None
17 4MG7 27H None
18 4J24 EST None
19 5DX3 EST None
20 5ZCO CHD None
21 5AHS SIN None
22 3B6C SDN 13.3333
23 3R9V DXC 17.7778
24 4URX FK1 31.1111
Pocket No.: 2; Query (leader) PDB : 3V2Q; Ligand: PLM; Similar sites found with APoc: 29
This union binding pocket(no: 2) in the query (biounit: 3v2q.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 3IQE F42 None
2 1U7Z PMT None
3 6G1P CIT None
4 5WUU 7UU None
5 4NMC FAD None
6 4NMC 2OP None
7 2ARC ARA None
8 4ER2 IVA VAL VAL STA ALA STA None
9 4NKW PLO None
10 1UOZ GLC SSG SSG SGC None
11 1GEG NAD None
12 2UXI G50 None
13 2BO4 FLC None
14 1ZM1 BGC BGC BGC None
15 5VOM 9GY None
16 3KN5 ANP None
17 5XWV 8H6 None
18 5NI5 8YB None
19 4G2R H1L None
20 1ZDT PEF None
21 4UHF BUA None
22 1RM0 NAI 6.66667
23 1JNQ EGT 6.66667
24 2C1X UDP 6.66667
25 3HUJ AGH 13.3333
26 3G6K FAD 15.5556
27 3G6K POP 15.5556
28 6B9P D0J 15.5556
29 5FXD H7Y 17.7778
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