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: LL979
Calculation Name: 1L2Y-A-MD58-91700ps
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 | -24865.024259 |
|---|---|
| FMO2-HF: Nuclear repulsion | 20262.857763 |
| FMO2-HF: Total energy | -4602.166495 |
| FMO2-MP2: Total energy | -4615.645195 |
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. |
| -56.349 | -51.494 | 16.617 | -9.005 | -12.464 | -0.044 |
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 | 0.026 | 0.011 | 3.903 | 10.276 | 12.380 | -0.019 | -0.902 | -1.182 | -0.003 | |
| 4 | 4 | GLN | 0 | 0.054 | 0.031 | 4.254 | 1.160 | 1.426 | -0.001 | -0.013 | -0.253 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.065 | 0.033 | 6.514 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.008 | 0.005 | 2.654 | -16.229 | -12.838 | 2.831 | -2.710 | -3.511 | -0.002 | |
| 7 | 7 | GLN | 0 | -0.001 | 0.023 | 1.807 | -16.088 | -17.523 | 13.612 | -5.698 | -6.479 | -0.040 | |
| 8 | 8 | GLN | 0 | -0.047 | -0.023 | 3.483 | -0.410 | -0.758 | 0.069 | 0.530 | -0.250 | 0.002 | |
| 9 | 9 | GLN | 0 | -0.077 | -0.061 | 4.237 | -1.614 | -1.492 | -0.001 | -0.012 | -0.108 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.945 | -0.937 | 2.938 | -33.863 | -33.108 | 0.126 | -0.200 | -0.681 | -0.001 |