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: N3LGQ
Calculation Name: 1L2Y-A-MD57-88000ps
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 | -24460.368489 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19858.121678 |
| FMO2-HF: Total energy | -4602.246811 |
| FMO2-MP2: Total energy | -4615.691198 |
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. |
| -103.414 | -91.25 | 18.361 | -13.037 | -17.488 | -0.138 |
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 | 0.061 | 0.030 | 2.636 | -12.704 | -8.072 | 1.128 | -2.314 | -3.446 | -0.017 | |
| 4 | 4 | GLN | 0 | 0.054 | 0.022 | 4.218 | 3.450 | 3.644 | -0.001 | -0.006 | -0.187 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.015 | -0.002 | 5.603 | -2.930 | -2.930 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.041 | -0.036 | 1.974 | -15.798 | -16.313 | 7.696 | -2.974 | -4.207 | -0.037 | |
| 7 | 7 | GLN | 0 | 0.019 | 0.016 | 2.639 | -10.905 | -8.313 | 1.431 | -1.606 | -2.418 | -0.023 | |
| 8 | 8 | GLN | 0 | 0.009 | 0.005 | 2.305 | -31.474 | -27.316 | 5.366 | -4.419 | -5.105 | -0.043 | |
| 9 | 9 | GLN | 0 | -0.020 | -0.023 | 2.389 | -5.528 | -4.455 | 2.742 | -1.716 | -2.098 | -0.018 | |
| 10 | 10 | GLN | -1 | -0.904 | -0.937 | 5.284 | -27.525 | -27.495 | -0.001 | -0.002 | -0.027 | 0.000 |