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: 4N3NN
Calculation Name: 1L2Y-A-MD55-22700ps
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:
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 | -23521.576336 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18919.338646 |
| FMO2-HF: Total energy | -4602.23769 |
| FMO2-MP2: Total energy | -4615.670892 |
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. |
| -86.241 | -80.069 | 20.419 | -9.919 | -16.674 | -0.019 |
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 | 0.076 | 0.046 | 1.998 | -10.624 | -10.680 | 6.053 | -2.814 | -3.183 | -0.027 | |
| 4 | 4 | GLN | 0 | 0.033 | 0.005 | 4.488 | 7.724 | 7.923 | -0.001 | -0.005 | -0.193 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.085 | -0.047 | 5.989 | -1.956 | -1.956 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.037 | 0.031 | 2.583 | -14.082 | -11.137 | 0.962 | -1.462 | -2.446 | -0.010 | |
| 7 | 7 | GLN | 0 | -0.001 | -0.009 | 2.535 | -6.699 | -4.277 | 2.486 | -1.906 | -3.002 | -0.005 | |
| 8 | 8 | GLN | 0 | 0.020 | 0.011 | 2.287 | -2.257 | -3.630 | 4.419 | -0.178 | -2.868 | 0.013 | |
| 9 | 9 | GLN | 0 | -0.124 | -0.057 | 2.022 | -8.486 | -8.377 | 6.014 | -2.494 | -3.629 | 0.017 | |
| 10 | 10 | GLN | -1 | -0.869 | -0.917 | 3.152 | -49.861 | -47.935 | 0.486 | -1.060 | -1.353 | -0.007 |