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: 63YYZ
Calculation Name: 1L2Y-A-MD56-9200ps
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 | -23246.546634 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18644.358652 |
| FMO2-HF: Total energy | -4602.187982 |
| FMO2-MP2: Total energy | -4615.624827 |
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. |
| -47.135 | -38.389 | 1.756 | -3.929 | -6.572 | -0.023 |
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 | 0.016 | -0.019 | 3.078 | -4.892 | -2.858 | 0.119 | -1.094 | -1.059 | -0.003 | |
| 4 | 4 | GLN | 0 | -0.005 | -0.001 | 5.714 | 0.490 | 0.490 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.039 | -0.013 | 2.497 | 0.945 | 3.185 | 0.582 | -0.940 | -1.882 | -0.007 | |
| 6 | 6 | GLN | 0 | -0.030 | -0.019 | 2.987 | -9.424 | -7.810 | 0.156 | -0.765 | -1.005 | -0.007 | |
| 7 | 7 | GLN | 0 | 0.036 | 0.017 | 4.257 | -2.083 | -1.809 | -0.001 | -0.050 | -0.223 | 0.000 | |
| 8 | 8 | GLN | 0 | 0.000 | 0.001 | 2.347 | -10.913 | -8.632 | 0.897 | -1.019 | -2.158 | -0.006 | |
| 9 | 9 | GLN | 0 | -0.049 | -0.037 | 4.215 | 2.463 | 2.651 | 0.003 | -0.046 | -0.145 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.915 | -0.929 | 3.711 | -23.721 | -23.606 | 0.000 | -0.015 | -0.100 | 0.000 |