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: PZG5N
Calculation Name: 1L2Y-A-MD50-67100ps
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 | -23060.041241 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18457.902901 |
| FMO2-HF: Total energy | -4602.13834 |
| FMO2-MP2: Total energy | -4615.547582 |
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. |
| -54.531 | -52.035 | 18.39 | -7.551 | -13.335 | -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 | 0.016 | 0.014 | 2.755 | 9.692 | 12.863 | 0.127 | -1.325 | -1.972 | -0.003 | |
| 4 | 4 | GLN | 0 | 0.078 | 0.039 | 1.890 | -17.878 | -20.551 | 11.019 | -3.959 | -4.388 | -0.034 | |
| 5 | 5 | GLN | 0 | -0.001 | -0.006 | 2.840 | -1.541 | -2.006 | 1.011 | 0.925 | -1.471 | -0.010 | |
| 6 | 6 | GLN | 0 | -0.009 | -0.005 | 2.045 | -14.284 | -12.845 | 6.110 | -2.870 | -4.679 | -0.026 | |
| 7 | 7 | GLN | 0 | 0.031 | 0.018 | 3.489 | -3.449 | -2.631 | 0.124 | -0.316 | -0.626 | -0.002 | |
| 8 | 8 | GLN | 0 | -0.020 | -0.022 | 5.166 | -2.117 | -1.911 | -0.001 | -0.006 | -0.199 | 0.000 | |
| 9 | 9 | GLN | 0 | -0.077 | -0.050 | 6.500 | 3.179 | 3.179 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.889 | -0.907 | 7.683 | -28.133 | -28.133 | 0.000 | 0.000 | 0.000 | 0.000 |