FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2025-04-23
All entries: 37539
Number of unique PDB entries: 7791
FMODB ID: P9G22
Calculation Name: 1L2Y-A-MD4-30700ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1L2Y
Chain ID: A
Base Structure: MD
Registration Date: 2018-03-06
Reference:
Apendix: None
Modeling method
| Optimization | BaseStructure_original |
|---|---|
| Restraint | BaseStructure_original |
| Protonation | BaseStructure_original |
| Complement | BaseStructure_original |
| Water | No |
| Procedure | Auto-FMO protocol ver. 1.20171117 |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 20 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -54984.325051 |
|---|---|
| FMO2-HF: Nuclear repulsion | 47545.390415 |
| FMO2-HF: Total energy | -7438.934637 |
| FMO2-MP2: Total energy | -7461.304454 |
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:ASN)
Summations of interaction energy for
fragment #1(:1:ASN)
| 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. |
| 22.131 | 26.003 | 10.285 | -4.908 | -9.249 | 0.023 |
Interaction energy analysis for fragmet #1(:1:ASN)
| 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 | TYR | 0 | 0.075 | 0.039 | 2.000 | -0.914 | -0.969 | 6.317 | -2.551 | -3.711 | 0.012 | |
| 4 | 4 | ILE | 0 | 0.014 | 0.002 | 2.162 | -9.135 | -6.726 | 3.952 | -1.898 | -4.464 | 0.012 | |
| 5 | 5 | GLN | 0 | -0.059 | -0.023 | 3.247 | -3.525 | -2.272 | 0.018 | -0.447 | -0.824 | -0.001 | |
| 6 | 6 | TRP | 0 | 0.066 | 0.026 | 5.298 | 3.706 | 3.905 | -0.001 | -0.010 | -0.188 | 0.000 | |
| 7 | 7 | LEU | 0 | -0.001 | 0.001 | 6.927 | 2.188 | 2.188 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 8 | 8 | LYS | 1 | 0.898 | 0.948 | 4.425 | 50.252 | 50.318 | -0.001 | -0.002 | -0.062 | 0.000 | |
| 9 | 9 | ASP | -1 | -0.812 | -0.889 | 8.847 | -26.500 | -26.500 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 10 | 10 | GLY | 0 | -0.015 | -0.015 | 11.321 | 1.947 | 1.947 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 11 | 11 | GLY | 0 | -0.025 | -0.021 | 11.766 | 1.399 | 1.399 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 12 | 12 | PRO | 0 | -0.007 | -0.032 | 12.604 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 13 | 13 | SER | 0 | 0.011 | 0.055 | 15.957 | 1.167 | 1.167 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 14 | 14 | SER | 0 | -0.066 | -0.031 | 13.730 | 0.663 | 0.663 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 15 | 15 | GLY | 0 | 0.033 | 0.015 | 15.893 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 16 | 16 | ARG | 1 | 0.782 | 0.891 | 8.793 | 27.814 | 27.814 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 17 | 17 | PRO | 0 | 0.106 | 0.060 | 13.702 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 18 | 18 | PRO | 0 | -0.030 | -0.007 | 9.106 | -1.182 | -1.182 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 19 | 19 | PRO | 0 | -0.098 | -0.078 | 6.892 | 0.647 | 0.647 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 20 | 20 | SER | -1 | -0.933 | -0.946 | 8.103 | -27.078 | -27.078 | 0.000 | 0.000 | 0.000 | 0.000 |