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: R1MJ8
Calculation Name: 1L2Y-A-MD57-57000ps
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 | -24734.872887 |
|---|---|
| FMO2-HF: Nuclear repulsion | 20132.551196 |
| FMO2-HF: Total energy | -4602.321691 |
| FMO2-MP2: Total energy | -4615.779396 |
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. |
| -150.589 | -142.462 | 26.488 | -15.739 | -18.874 | -0.164 |
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 | 0.070 | 0.025 | 3.013 | -1.625 | 0.335 | 0.129 | -0.876 | -1.214 | -0.003 | |
| 4 | 4 | GLN | 0 | -0.038 | -0.011 | 5.670 | 3.954 | 3.954 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.011 | -0.034 | 5.867 | -4.316 | -4.316 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.029 | 0.038 | 2.658 | -3.519 | -1.920 | 0.363 | -0.590 | -1.371 | 0.001 | |
| 7 | 7 | GLN | 0 | 0.005 | 0.031 | 1.811 | -16.300 | -19.488 | 11.686 | -4.222 | -4.276 | -0.054 | |
| 8 | 8 | GLN | 0 | 0.011 | -0.034 | 2.289 | -19.054 | -16.496 | 6.206 | -3.434 | -5.329 | -0.026 | |
| 9 | 9 | GLN | 0 | 0.020 | 0.025 | 2.358 | -21.840 | -20.092 | 3.479 | -2.324 | -2.903 | -0.025 | |
| 10 | 10 | GLN | -1 | -0.920 | -0.953 | 2.157 | -87.889 | -84.439 | 4.625 | -4.293 | -3.781 | -0.057 |