FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2024-07-23
All entries: 37478
Number of unique PDB entries: 7783
FMODB ID: 3NMLL
Calculation Name: 1L2Y-A-MD57-85800ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-13
Reference:
Apendix: None
Modeling method
| Optimization | BaseStructure_original |
|---|---|
| Restraint | BaseStructure_original |
| Protonation | BaseStructure_original |
| Complement | No |
| Water | No |
| Procedure | Manual calculation |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 10 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -23451.159697 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18848.943315 |
| FMO2-HF: Total energy | -4602.216383 |
| FMO2-MP2: Total energy | -4615.665112 |
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(:1:GLN )
Summations of interaction energy for
fragment #1(:1:GLN )
| 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. |
| -102.327 | -90.898 | 21.091 | -12.903 | -19.615 | -0.157 |
Interaction energy analysis for fragmet #1(:1:GLN )
| 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 | 3 | GLN | 0 | 0.062 | 0.025 | 1.977 | -11.317 | -10.109 | 6.929 | -3.856 | -4.281 | -0.044 | |
| 4 | 4 | GLN | 0 | 0.060 | 0.022 | 3.598 | 4.088 | 4.251 | 0.000 | 0.048 | -0.210 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.006 | -0.014 | 5.433 | -4.203 | -4.203 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.047 | -0.019 | 2.358 | 0.893 | 1.545 | 3.838 | -1.795 | -2.695 | 0.006 | |
| 7 | 7 | GLN | 0 | 0.043 | 0.033 | 2.697 | -9.332 | -8.882 | 2.095 | 0.610 | -3.155 | -0.020 | |
| 8 | 8 | GLN | 0 | 0.024 | -0.021 | 2.251 | -54.780 | -46.136 | 8.213 | -7.825 | -9.032 | -0.098 | |
| 9 | 9 | GLN | 0 | -0.058 | -0.019 | 3.691 | -0.888 | -0.576 | 0.016 | -0.085 | -0.242 | -0.001 | |
| 10 | 10 | GLN | -1 | -0.885 | -0.933 | 6.659 | -26.788 | -26.788 | 0.000 | 0.000 | 0.000 | 0.000 |