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: 7JN8K
Calculation Name: 1L2Y-A-MD57-59400ps
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 | -24348.436224 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19746.154534 |
| FMO2-HF: Total energy | -4602.28169 |
| FMO2-MP2: Total energy | -4615.702012 |
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. |
| -106.363 | -99.967 | 18.095 | -11.099 | -13.391 | -0.105 |
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 | 0.030 | 0.003 | 3.255 | -1.298 | 0.634 | 0.080 | -0.802 | -1.210 | -0.003 | |
| 4 | 4 | GLN | 0 | 0.032 | 0.020 | 5.104 | 3.025 | 3.140 | -0.001 | -0.002 | -0.112 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.034 | -0.031 | 6.437 | -2.682 | -2.682 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.037 | 0.030 | 2.372 | -4.167 | -2.937 | 1.044 | -0.749 | -1.525 | 0.001 | |
| 7 | 7 | GLN | 0 | 0.014 | 0.033 | 1.767 | -21.922 | -25.102 | 12.917 | -5.212 | -4.523 | -0.061 | |
| 8 | 8 | GLN | 0 | 0.025 | -0.020 | 2.494 | -31.927 | -26.136 | 4.053 | -4.299 | -5.545 | -0.042 | |
| 9 | 9 | GLN | 0 | -0.035 | 0.002 | 3.547 | 0.072 | 0.316 | 0.002 | 0.018 | -0.264 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.909 | -0.940 | 3.769 | -47.464 | -47.200 | 0.000 | -0.053 | -0.212 | 0.000 |