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: 4N86N
Calculation Name: 1L2Y-A-MD58-94700ps
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 | -24329.713027 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19727.600999 |
| FMO2-HF: Total energy | -4602.112027 |
| FMO2-MP2: Total energy | -4615.537127 |
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. |
| -64.106 | -54.678 | 14.673 | -10.389 | -13.711 | -0.075 |
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 | 0.041 | -0.003 | 2.281 | -13.197 | -9.261 | 3.146 | -3.161 | -3.920 | -0.035 | |
| 4 | 4 | GLN | 0 | 0.050 | 0.023 | 4.552 | -2.845 | -2.715 | -0.001 | -0.021 | -0.108 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.030 | 0.017 | 6.396 | -1.288 | -1.288 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.012 | -0.006 | 1.910 | -20.789 | -19.221 | 8.987 | -5.588 | -4.967 | -0.029 | |
| 7 | 7 | GLN | 0 | -0.016 | -0.004 | 2.528 | -0.771 | 1.554 | 2.431 | -1.753 | -3.003 | -0.007 | |
| 8 | 8 | GLN | 0 | 0.005 | 0.019 | 3.319 | 4.572 | 4.170 | 0.029 | 0.712 | -0.340 | 0.000 | |
| 9 | 9 | GLN | 0 | -0.092 | -0.076 | 3.163 | -3.634 | -2.294 | 0.074 | -0.461 | -0.952 | -0.004 | |
| 10 | 10 | GLN | -1 | -0.947 | -0.931 | 3.805 | -26.154 | -25.623 | 0.007 | -0.117 | -0.421 | 0.000 |