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: 6343Z
Calculation Name: 1L2Y-A-MD57-63200ps
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 | -24846.951623 |
|---|---|
| FMO2-HF: Nuclear repulsion | 20244.659779 |
| FMO2-HF: Total energy | -4602.291844 |
| FMO2-MP2: Total energy | -4615.755294 |
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. |
| -170.741 | -168.442 | 35.793 | -20.342 | -17.747 | -0.195 |
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 | 0.077 | 0.076 | 3.237 | -2.297 | -0.218 | 0.058 | -0.984 | -1.152 | -0.003 | |
| 4 | 4 | GLN | 0 | -0.017 | -0.015 | 4.994 | 0.437 | 0.566 | -0.001 | -0.005 | -0.122 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.029 | -0.005 | 6.360 | -1.238 | -1.238 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.019 | -0.002 | 1.802 | -18.708 | -22.962 | 13.235 | -4.501 | -4.480 | -0.038 | |
| 7 | 7 | GLN | 0 | -0.006 | 0.021 | 3.454 | 6.079 | 6.848 | 0.057 | -0.046 | -0.779 | -0.001 | |
| 8 | 8 | GLN | 0 | 0.011 | -0.020 | 2.878 | -23.394 | -19.259 | 1.123 | -2.097 | -3.161 | -0.019 | |
| 9 | 9 | GLN | 0 | -0.038 | -0.014 | 3.736 | 4.948 | 5.337 | 0.007 | -0.050 | -0.346 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.805 | -0.879 | 1.726 | -136.568 | -137.516 | 21.314 | -12.659 | -7.707 | -0.134 |