Receptor
PDB id Resolution Class Description Source Keywords
4EP9 2.03 Å EC: 2.3.1.21 CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN WITH COA-SITE INHIBITOR RATTUS NORVEGICUS TRANSFERASE ACYLTRANSFERASE MITOCHONDRIAL PROTEIN COA ACYLCARNITINE MITOCHONDRIAL INNER MEMBRANE LIPID TRANSPORTRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: ISOTHERMAL TITRATION CALORIMETRY WITH MICELLES: THERMODYNAMICS OF INHIBITOR BINDING TO CARNITINE PALMITOYLTRANSFERASE 2 MEMBRANE PROTEIN. FEBS OPEN BIO V. 3 204 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PLM A:702;
 Valid;
 none;
 submit data
256.424 C16 H32 O2 CCCCC...
0RD A:701;
 Valid;
 none;
 submit data
500.951 C24 H21 Cl N2 O6 S Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2RCU 1.78 Å EC: 2.3.1.21 CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN WITH R-3-(HEXADECANOYLAMINO)-4-(TRIMETHYLAZANIUMYL)BUTANOAT RATTUS NORVEGICUS TRANSFERASE ACYLTRANSFERASE MITOCHONDRIAL PROTEIN ACETYLAFATTY ACID METABOLISM INNER MEMBRANE LIPID METABOLISM MEMITOCHONDRION TRANSIT PEPTIDE TRANSPORT TRANSFERASE 04-M
Ref.: CARNITINE PALMITOYLTRANSFERASE 2: ANALYSIS OF MEMBR ASSOCIATION AND COMPLEX STRUCTURE WITH A SUBSTRATE FEBS LETT. V. 581 3247 2007
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2DEB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2FW3 - BUI C22 H45 N3 O3 CCCCCCCCCC....
3 4EYW - L0R C23 H26 N2 O3 c1ccc(cc1)....
4 4EPH - BOG C14 H28 O6 CCCCCCCCO[....
5 2RCU ic50 = 210 nM BUJ C23 H46 N2 O3 CCCCCCCCCC....
6 4EP9 - 0RD C24 H21 Cl N2 O6 S Cc1cc(cc2c....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2DEB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2FW3 - BUI C22 H45 N3 O3 CCCCCCCCCC....
3 4EYW - L0R C23 H26 N2 O3 c1ccc(cc1)....
4 4EPH - BOG C14 H28 O6 CCCCCCCCO[....
5 2RCU ic50 = 210 nM BUJ C23 H46 N2 O3 CCCCCCCCCC....
6 4EP9 - 0RD C24 H21 Cl N2 O6 S Cc1cc(cc2c....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1T7Q - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 1T7O - 152 C7 H16 N O3 C[N+](C)(C....
3 1NDI - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 2H3U - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 2H3W - HC5 C13 H26 N O4 CCCCCC(=O)....
6 1NDF - 152 C7 H16 N O3 C[N+](C)(C....
7 2H3P - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
8 2FY3 - CHT C5 H14 N O C[N+](C)(C....
9 2FY4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
10 7AMD Kd = 0.000000064 M RMW C39 H52 N8 O16 P3 S CC(C)(COP(....
11 2DEB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
12 2FW3 - BUI C22 H45 N3 O3 CCCCCCCCCC....
13 4EYW - L0R C23 H26 N2 O3 c1ccc(cc1)....
14 4EPH - BOG C14 H28 O6 CCCCCCCCO[....
15 2RCU ic50 = 210 nM BUJ C23 H46 N2 O3 CCCCCCCCCC....
16 4EP9 - 0RD C24 H21 Cl N2 O6 S Cc1cc(cc2c....
17 1S5O - 152 C7 H16 N O3 C[N+](C)(C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PLM; 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
Ligand no: 2; Ligand: 0RD; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 0RD 1 1
2 0RK 0.791209 1
Similar Ligands (3D)
Ligand no: 1; Ligand: PLM; Similar ligands found: 6
No: Ligand Similarity coefficient
1 16A 0.9171
2 O4B 0.9104
3 SP5 0.8963
4 EPA 0.8948
5 SSV 0.8891
6 ACA ACA 0.8666
Ligand no: 2; Ligand: 0RD; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2RCU; Ligand: BUJ; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 2rcu.bio2) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 1XL8 152 45.915
Pocket No.: 2; Query (leader) PDB : 2RCU; Ligand: BUJ; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 2rcu.bio1) has 52 residues
No: Leader PDB Ligand Sequence Similarity
1 1XL8 152 45.915
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