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: V2N41
Calculation Name: 1L2Y-A-MD57-60400ps
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 | -24485.952243 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19883.66438 |
| FMO2-HF: Total energy | -4602.287863 |
| FMO2-MP2: Total energy | -4615.714993 |
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. |
| -90.639 | -85.191 | 16.73 | -10.245 | -11.934 | -0.098 |
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 | 0.062 | 0.018 | 3.349 | 2.365 | 4.385 | 0.022 | -0.908 | -1.135 | -0.001 | |
| 4 | 4 | GLN | 0 | -0.016 | 0.011 | 5.516 | 2.683 | 2.683 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.024 | -0.036 | 6.747 | -3.106 | -3.106 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.016 | 0.011 | 3.340 | -3.420 | -2.974 | 0.005 | -0.078 | -0.373 | 0.000 | |
| 7 | 7 | GLN | 0 | 0.005 | 0.021 | 3.251 | -7.659 | -5.643 | 0.072 | -1.033 | -1.055 | -0.007 | |
| 8 | 8 | GLN | 0 | 0.036 | 0.016 | 2.144 | -25.499 | -25.321 | 11.820 | -6.322 | -5.676 | -0.056 | |
| 9 | 9 | GLN | 0 | -0.009 | -0.019 | 2.302 | -23.468 | -22.824 | 4.811 | -1.900 | -3.555 | -0.034 | |
| 10 | 10 | GLN | -1 | -0.907 | -0.924 | 3.591 | -32.535 | -32.391 | 0.000 | -0.004 | -0.140 | 0.000 |