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: XM24Z
Calculation Name: 1L2Y-A-MD50-65500ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-09
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 | -23439.969805 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18837.737 |
| FMO2-HF: Total energy | -4602.232806 |
| FMO2-MP2: Total energy | -4615.654509 |
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. |
| -99.26 | -92.323 | 16.427 | -10.383 | -12.981 | -0.025 |
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 | 0.005 | 0.022 | 2.632 | -7.244 | -0.734 | 0.918 | -3.305 | -4.123 | -0.023 | |
| 4 | 4 | GLN | 0 | 0.001 | -0.009 | 3.317 | -6.627 | -5.837 | 0.042 | -0.426 | -0.406 | -0.003 | |
| 5 | 5 | GLN | 0 | 0.012 | 0.018 | 3.976 | 1.605 | 1.984 | -0.001 | -0.201 | -0.177 | -0.001 | |
| 6 | 6 | GLN | 0 | -0.026 | -0.015 | 1.943 | -20.446 | -19.183 | 8.454 | -4.906 | -4.811 | -0.021 | |
| 7 | 7 | GLN | 0 | 0.059 | 0.014 | 1.955 | -4.343 | -7.580 | 6.934 | -1.196 | -2.502 | 0.024 | |
| 8 | 8 | GLN | 0 | -0.036 | 0.001 | 3.454 | -3.914 | -3.019 | 0.079 | -0.231 | -0.743 | 0.000 | |
| 9 | 9 | GLN | 0 | -0.065 | -0.063 | 5.538 | 1.815 | 1.815 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.862 | -0.888 | 3.912 | -60.106 | -59.769 | 0.001 | -0.118 | -0.219 | -0.001 |