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: PL699
Calculation Name: 1L2Y-A-MD50-63700ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-09
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 | -23574.674345 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18972.466146 |
| FMO2-HF: Total energy | -4602.208199 |
| FMO2-MP2: Total energy | -4615.656892 |
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. |
| -85.591 | -75.342 | 14.617 | -10.052 | -14.814 | -0.076 |
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 | -0.010 | 0.007 | 2.266 | 2.553 | 6.558 | 2.339 | -2.350 | -3.994 | 0.011 | |
| 4 | 4 | GLN | 0 | 0.048 | 0.018 | 2.631 | -7.500 | -5.998 | 0.682 | -0.979 | -1.205 | -0.015 | |
| 5 | 5 | GLN | 0 | -0.015 | 0.003 | 3.711 | -1.972 | -1.160 | 0.000 | -0.317 | -0.495 | -0.001 | |
| 6 | 6 | GLN | 0 | 0.041 | 0.006 | 1.877 | -22.905 | -23.965 | 9.830 | -4.247 | -4.523 | -0.051 | |
| 7 | 7 | GLN | 0 | -0.041 | -0.008 | 2.817 | 0.737 | 2.588 | 0.321 | -0.318 | -1.854 | 0.003 | |
| 8 | 8 | GLN | 0 | 0.029 | -0.002 | 4.711 | -0.241 | -0.200 | -0.001 | -0.011 | -0.029 | 0.000 | |
| 9 | 9 | GLN | 0 | -0.055 | -0.021 | 8.472 | 0.675 | 0.675 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.911 | -0.948 | 2.708 | -56.938 | -53.840 | 1.446 | -1.830 | -2.714 | -0.023 |