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: 3N87L
Calculation Name: 1L2Y-A-MD58-91800ps
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 | -24832.696716 |
|---|---|
| FMO2-HF: Nuclear repulsion | 20230.512507 |
| FMO2-HF: Total energy | -4602.184209 |
| FMO2-MP2: Total energy | -4615.643153 |
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. |
| -54.529 | -43.43 | 6.685 | -6.824 | -10.96 | -0.028 |
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 | 0.091 | 0.053 | 3.917 | 6.306 | 8.671 | -0.011 | -1.206 | -1.149 | -0.005 | |
| 4 | 4 | GLN | 0 | 0.060 | 0.023 | 4.566 | -6.638 | -6.526 | -0.001 | -0.008 | -0.104 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.051 | 0.016 | 6.659 | -0.599 | -0.599 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.030 | -0.013 | 2.124 | -14.745 | -13.120 | 3.592 | -2.357 | -2.859 | -0.011 | |
| 7 | 7 | GLN | 0 | -0.026 | -0.022 | 2.574 | -4.331 | -1.130 | 1.469 | -1.866 | -2.803 | -0.011 | |
| 8 | 8 | GLN | 0 | 0.002 | 0.005 | 3.669 | 1.153 | 1.485 | 0.008 | 0.049 | -0.389 | 0.000 | |
| 9 | 9 | GLN | 0 | -0.063 | -0.027 | 2.817 | 0.907 | 2.500 | 0.782 | -0.627 | -1.748 | 0.004 | |
| 10 | 10 | GLN | -1 | -0.949 | -0.943 | 2.254 | -36.582 | -34.711 | 0.846 | -0.809 | -1.908 | -0.005 |