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: P48JN
Calculation Name: 1L2Y-A-MD50-88700ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-09
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 | -23358.217823 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18755.973673 |
| FMO2-HF: Total energy | -4602.24415 |
| FMO2-MP2: Total energy | -4615.652017 |
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. |
| -102.818 | -103.026 | 30.715 | -12.854 | -17.652 | -0.121 |
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 | -0.014 | 2.751 | -2.431 | 0.333 | 0.508 | -1.184 | -2.088 | -0.010 | |
| 4 | 4 | GLN | 0 | 0.037 | 0.016 | 1.874 | -8.884 | -10.812 | 10.152 | -3.637 | -4.586 | -0.037 | |
| 5 | 5 | GLN | 0 | -0.028 | 0.007 | 3.098 | -6.973 | -6.108 | 0.094 | -0.440 | -0.519 | -0.004 | |
| 6 | 6 | GLN | 0 | 0.055 | 0.014 | 1.809 | -39.963 | -44.293 | 13.575 | -5.043 | -4.202 | -0.052 | |
| 7 | 7 | GLN | 0 | -0.027 | -0.016 | 4.208 | 8.914 | 9.028 | 0.000 | -0.020 | -0.094 | 0.000 | |
| 8 | 8 | GLN | 0 | 0.026 | 0.019 | 5.267 | -3.843 | -3.843 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 9 | 9 | GLN | 0 | -0.061 | -0.047 | 7.521 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.881 | -0.921 | 2.422 | -49.542 | -47.235 | 6.386 | -2.530 | -6.163 | -0.018 |