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: R1L28
Calculation Name: 1L2Y-A-MD57-89000ps
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 | -23918.039175 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19315.785458 |
| FMO2-HF: Total energy | -4602.253717 |
| FMO2-MP2: Total energy | -4615.674275 |
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. |
| -106.641 | -96.669 | 15.157 | -11.648 | -13.482 | -0.141 |
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 | 0.091 | 0.021 | 2.726 | -3.237 | -0.208 | 0.864 | -1.507 | -2.386 | -0.009 | |
| 4 | 4 | GLN | 0 | -0.057 | -0.027 | 4.203 | 3.958 | 4.151 | -0.001 | -0.005 | -0.187 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.022 | -0.006 | 6.430 | -2.071 | -2.071 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.025 | -0.006 | 1.833 | -24.251 | -26.205 | 10.414 | -3.817 | -4.644 | -0.051 | |
| 7 | 7 | GLN | 0 | 0.057 | 0.051 | 3.025 | -5.355 | -3.358 | 0.267 | -1.011 | -1.253 | -0.011 | |
| 8 | 8 | GLN | 0 | 0.002 | -0.010 | 2.632 | -16.491 | -13.388 | 1.105 | -2.139 | -2.069 | -0.025 | |
| 9 | 9 | GLN | 0 | -0.049 | -0.024 | 2.223 | -20.866 | -17.307 | 2.508 | -3.158 | -2.910 | -0.045 | |
| 10 | 10 | GLN | -1 | -0.877 | -0.933 | 4.386 | -38.328 | -38.283 | 0.000 | -0.011 | -0.033 | 0.000 |