
FMODB ID: JVYG9
Calculation Name: 2LE3-A-Other547
Preferred Name: Carnitine O-palmitoyltransferase 1, liver isoform
Target Type: SINGLE PROTEIN
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
PDB ID: 2LE3
Chain ID: A
ChEMBL ID: CHEMBL1293194
UniProt ID: P50416
Base Structure: SolutionNMR
Registration Date: 2025-10-05
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptAll |
Protonation | MOE:Protonate 3D |
Complement | MOE:Homology Modeling |
Water | No |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 42 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
FMO2-HF: Electronic energy | -156861.551774 |
---|---|
FMO2-HF: Nuclear repulsion | 140235.268335 |
FMO2-HF: Total energy | -16626.283439 |
FMO2-MP2: Total energy | -16675.151033 |
3D Structure
Ligand structure

Ligand Interaction

Ligand binding energy
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-54.231 | -50.467 | 0.039 | -1.983 | -1.82 | -0.014 |
Interaction energy analysis for fragmet #1(A:1:MET)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 3 | GLU | -1 | -0.918 | -0.959 | 3.109 | -75.834 | -72.070 | 0.039 | -1.983 | -1.820 | -0.014 |
4 | A | 4 | ALA | 0 | 0.006 | -0.008 | 5.555 | 4.905 | 4.905 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | HIS | 0 | 0.035 | 0.012 | 9.111 | 2.607 | 2.607 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | GLN | 0 | 0.010 | 0.006 | 5.039 | -3.072 | -3.072 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | -0.043 | -0.014 | 9.265 | 2.093 | 2.093 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | VAL | 0 | -0.037 | -0.014 | 11.002 | 2.531 | 2.531 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ALA | 0 | 0.044 | 0.032 | 13.843 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | PHE | 0 | -0.042 | -0.035 | 15.247 | 1.083 | 1.083 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLN | 0 | -0.004 | -0.002 | 17.079 | -0.995 | -0.995 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | PHE | 0 | -0.004 | -0.003 | 20.522 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | THR | 0 | -0.005 | 0.004 | 24.207 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | VAL | 0 | -0.003 | 0.006 | 26.130 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | THR | 0 | -0.030 | -0.033 | 28.977 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | PRO | 0 | 0.002 | -0.014 | 31.652 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ASP | -1 | -0.896 | -0.933 | 34.163 | -8.864 | -8.864 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | GLY | 0 | -0.017 | -0.003 | 34.172 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ILE | 0 | -0.067 | -0.027 | 29.930 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ASP | -1 | -0.854 | -0.925 | 24.937 | -12.756 | -12.756 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | LEU | 0 | -0.012 | -0.019 | 24.609 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ARG | 1 | 0.910 | 0.971 | 18.997 | 15.443 | 15.443 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | LEU | 0 | 0.027 | 0.004 | 19.159 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | SER | 0 | 0.054 | 0.035 | 14.212 | 0.548 | 0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | HIS | 0 | 0.045 | -0.005 | 16.648 | 0.646 | 0.646 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLU | -1 | -0.970 | -0.977 | 10.988 | -26.868 | -26.868 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ALA | 0 | 0.056 | 0.029 | 15.535 | 0.543 | 0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | LEU | 0 | 0.002 | 0.006 | 17.926 | 0.807 | 0.807 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ARG | 1 | 0.950 | 0.977 | 16.637 | 17.897 | 17.897 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | GLN | 0 | 0.016 | 0.003 | 14.426 | 1.229 | 1.229 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | ILE | 0 | 0.028 | 0.027 | 19.522 | 0.711 | 0.711 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | TYR | 0 | 0.006 | 0.008 | 22.861 | 0.668 | 0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | LEU | 0 | -0.017 | -0.014 | 19.949 | 0.510 | 0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | SER | 0 | -0.004 | -0.013 | 22.135 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | GLY | 0 | 0.017 | 0.024 | 24.538 | 0.512 | 0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | LEU | 0 | -0.042 | -0.021 | 26.536 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | HIS | 0 | -0.022 | -0.031 | 23.859 | 0.789 | 0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | SER | 0 | -0.064 | -0.035 | 28.123 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | TRP | 0 | -0.023 | -0.008 | 30.384 | 0.461 | 0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | LYS | 1 | 0.893 | 0.969 | 30.230 | 10.636 | 10.636 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | LYS | 1 | 0.944 | 0.967 | 32.997 | 7.943 | 7.943 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | LYS | 0 | 0.079 | 0.047 | 30.022 | 0.956 | 0.956 | 0.000 | 0.000 | 0.000 | 0.000 |