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: KR8Y3
Calculation Name: 1L2Y-A-MD57-52800ps
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 | -24370.661552 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19768.405398 |
| FMO2-HF: Total energy | -4602.256153 |
| FMO2-MP2: Total energy | -4615.720903 |
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. |
| -147.001 | -138.542 | 26.004 | -15.725 | -18.739 | -0.116 |
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 | 0.052 | 0.022 | 3.358 | 7.154 | 9.118 | 0.037 | -0.726 | -1.275 | -0.003 | |
| 4 | 4 | GLN | 0 | -0.023 | 0.000 | 5.142 | 4.668 | 4.827 | -0.001 | -0.004 | -0.154 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.001 | -0.011 | 6.223 | -2.770 | -2.770 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.002 | 0.007 | 2.545 | -1.668 | 1.016 | 2.474 | -1.625 | -3.533 | 0.018 | |
| 7 | 7 | GLN | 0 | -0.002 | 0.005 | 3.048 | -6.571 | -4.645 | 0.233 | -0.923 | -1.236 | -0.008 | |
| 8 | 8 | GLN | 0 | 0.022 | 0.021 | 2.023 | -46.401 | -45.785 | 13.473 | -6.686 | -7.403 | -0.067 | |
| 9 | 9 | GLN | 0 | 0.028 | 0.007 | 3.239 | 8.637 | 9.155 | 0.029 | -0.051 | -0.497 | -0.002 | |
| 10 | 10 | GLN | -1 | -0.903 | -0.933 | 1.752 | -110.050 | -109.458 | 9.759 | -5.710 | -4.641 | -0.054 |