FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2025-10-17
All entries: 77277
Number of unique PDB entries: 32023
FMODB ID: Z2ZKN
Calculation Name: 1L2Y-A-MD57-85100ps
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
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 |
| Remarks |
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 | -23682.153805 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19079.955117 |
| FMO2-HF: Total energy | -4602.198688 |
| FMO2-MP2: Total energy | -4615.646962 |
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. |
| -96.291 | -80.69 | 9.922 | -11.283 | -14.24 | -0.132 |
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 | 0.057 | 0.014 | 3.009 | -3.343 | -0.929 | 0.314 | -0.975 | -1.753 | -0.001 | |
| 4 | 4 | GLN | 0 | 0.012 | 0.007 | 4.974 | 6.119 | 6.259 | -0.001 | -0.003 | -0.135 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.013 | -0.006 | 6.567 | -2.885 | -2.885 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.034 | -0.003 | 2.717 | 0.404 | 1.319 | 0.137 | -0.334 | -0.719 | 0.001 | |
| 7 | 7 | GLN | 0 | 0.015 | 0.029 | 2.046 | -22.317 | -19.631 | 4.390 | -3.478 | -3.598 | -0.051 | |
| 8 | 8 | GLN | 0 | 0.050 | -0.015 | 2.313 | -53.312 | -44.181 | 5.060 | -6.379 | -7.812 | -0.080 | |
| 9 | 9 | GLN | 0 | -0.013 | 0.003 | 3.634 | 6.516 | 6.831 | 0.022 | -0.114 | -0.223 | -0.001 | |
| 10 | 10 | GLN | -1 | -0.934 | -0.951 | 6.734 | -27.473 | -27.473 | 0.000 | 0.000 | 0.000 | 0.000 |