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: 1J9ZZ
Calculation Name: 1L2Y-A-MD57-96300ps
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 | -23933.054454 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19330.878856 |
| FMO2-HF: Total energy | -4602.175598 |
| FMO2-MP2: Total energy | -4615.631437 |
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. |
| -109.276 | -103.924 | 27.34 | -13.283 | -19.409 | -0.108 |
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 | 0.087 | 0.035 | 3.600 | 2.312 | 4.094 | -0.003 | -0.660 | -1.119 | -0.002 | |
| 4 | 4 | GLN | 0 | -0.090 | -0.043 | 4.992 | 3.264 | 3.409 | -0.001 | -0.006 | -0.138 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.044 | 0.002 | 6.609 | -3.103 | -3.103 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.016 | 0.019 | 2.251 | -6.186 | -4.756 | 1.303 | -0.922 | -1.811 | 0.002 | |
| 7 | 7 | GLN | 0 | 0.033 | 0.034 | 1.898 | -21.816 | -22.183 | 8.587 | -3.899 | -4.321 | -0.056 | |
| 8 | 8 | GLN | 0 | 0.007 | -0.017 | 2.391 | -35.698 | -34.467 | 13.775 | -5.783 | -9.223 | -0.024 | |
| 9 | 9 | GLN | 0 | -0.104 | -0.052 | 2.492 | -14.658 | -13.565 | 3.680 | -2.010 | -2.764 | -0.028 | |
| 10 | 10 | GLN | -1 | -0.873 | -0.922 | 5.186 | -33.391 | -33.353 | -0.001 | -0.003 | -0.033 | 0.000 |