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: Q8L7Y
Calculation Name: 1L2Y-A-MD57-60900ps
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 | -25002.408488 |
|---|---|
| FMO2-HF: Nuclear repulsion | 20400.190368 |
| FMO2-HF: Total energy | -4602.218119 |
| FMO2-MP2: Total energy | -4615.695913 |
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. |
| -150.291 | -150.956 | 39.446 | -18.505 | -20.279 | -0.209 |
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 | 0.113 | 0.052 | 2.997 | -5.476 | -3.397 | 0.114 | -1.012 | -1.182 | -0.006 | |
| 4 | 4 | GLN | 0 | 0.024 | 0.008 | 5.715 | 2.330 | 2.330 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.048 | -0.033 | 6.177 | -4.174 | -4.174 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.008 | 0.003 | 2.674 | -3.971 | -2.683 | 0.294 | -0.521 | -1.062 | 0.001 | |
| 7 | 7 | GLN | 0 | -0.009 | 0.018 | 1.762 | -17.175 | -22.001 | 14.041 | -4.961 | -4.255 | -0.050 | |
| 8 | 8 | GLN | 0 | 0.076 | 0.015 | 1.853 | -52.267 | -52.772 | 18.883 | -8.500 | -9.877 | -0.101 | |
| 9 | 9 | GLN | 0 | -0.011 | 0.000 | 3.290 | -0.506 | -0.574 | 0.048 | 0.323 | -0.304 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.850 | -0.910 | 2.152 | -69.052 | -67.685 | 6.066 | -3.834 | -3.599 | -0.053 |