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: N385Q
Calculation Name: 1L2Y-A-MD57-56000ps
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 | -25164.557729 |
|---|---|
| FMO2-HF: Nuclear repulsion | 20562.260847 |
| FMO2-HF: Total energy | -4602.296882 |
| FMO2-MP2: Total energy | -4615.770747 |
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. |
| -178.375 | -168.673 | 22.821 | -15.709 | -16.813 | -0.17 |
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 | 0.075 | 0.027 | 3.790 | 5.293 | 6.764 | -0.021 | -0.479 | -0.971 | 0.002 | |
| 4 | 4 | GLN | 0 | 0.008 | 0.020 | 5.618 | 3.546 | 3.546 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.023 | -0.045 | 6.778 | -3.774 | -3.774 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.016 | 0.020 | 2.780 | -6.809 | -5.308 | 0.435 | -0.612 | -1.324 | 0.002 | |
| 7 | 7 | GLN | 0 | -0.005 | 0.029 | 2.290 | -15.850 | -12.141 | 2.114 | -2.629 | -3.194 | -0.036 | |
| 8 | 8 | GLN | 0 | 0.041 | -0.002 | 2.391 | -23.859 | -22.021 | 4.898 | -2.955 | -3.780 | -0.033 | |
| 9 | 9 | GLN | 0 | -0.039 | -0.023 | 3.515 | 3.011 | 3.685 | 0.040 | -0.179 | -0.534 | -0.001 | |
| 10 | 10 | GLN | -1 | -0.815 | -0.881 | 1.889 | -139.933 | -139.424 | 15.355 | -8.855 | -7.010 | -0.104 |