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: MML4Z
Calculation Name: 1L2Y-A-MD57-85500ps
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 | -23435.879676 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18833.677355 |
| FMO2-HF: Total energy | -4602.202322 |
| FMO2-MP2: Total energy | -4615.646702 |
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. |
| -114.583 | -110.033 | 23.563 | -12.755 | -15.359 | -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 | 0.131 | 0.063 | 2.371 | -7.853 | -6.202 | 1.745 | -1.409 | -1.987 | -0.014 | |
| 4 | 4 | GLN | 0 | 0.017 | -0.006 | 5.133 | 2.755 | 2.855 | -0.001 | -0.003 | -0.097 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.035 | -0.017 | 6.390 | -3.583 | -3.583 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.033 | -0.013 | 2.589 | -1.597 | -0.059 | 0.475 | -0.666 | -1.348 | 0.004 | |
| 7 | 7 | GLN | 0 | 0.019 | 0.041 | 1.798 | -28.565 | -31.343 | 12.618 | -4.929 | -4.910 | -0.059 | |
| 8 | 8 | GLN | 0 | 0.025 | -0.037 | 2.264 | -50.987 | -47.149 | 8.705 | -5.667 | -6.876 | -0.062 | |
| 9 | 9 | GLN | 0 | -0.079 | -0.021 | 3.609 | 7.003 | 7.204 | 0.021 | -0.081 | -0.141 | -0.001 | |
| 10 | 10 | GLN | -1 | -0.869 | -0.923 | 6.852 | -31.756 | -31.756 | 0.000 | 0.000 | 0.000 | 0.000 |