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: PL9N9
Calculation Name: 1L2Y-A-MD50-89700ps
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 | -23312.609059 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18710.35926 |
| FMO2-HF: Total energy | -4602.249798 |
| FMO2-MP2: Total energy | -4615.696018 |
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. |
| -117.615 | -107.724 | 16.612 | -11.033 | -15.471 | -0.128 |
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 | -0.020 | -0.028 | 1.993 | -8.099 | -9.100 | 7.264 | -2.658 | -3.605 | -0.028 | |
| 4 | 4 | GLN | 0 | 0.006 | 0.002 | 2.306 | 5.756 | 6.573 | 3.496 | -1.265 | -3.050 | -0.002 | |
| 5 | 5 | GLN | 0 | 0.015 | 0.011 | 3.712 | -5.538 | -5.407 | 0.000 | 0.001 | -0.131 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.014 | -0.010 | 2.389 | -8.547 | -5.867 | 2.429 | -1.725 | -3.384 | -0.021 | |
| 7 | 7 | GLN | 0 | -0.014 | 0.005 | 4.586 | 2.724 | 2.767 | -0.001 | -0.006 | -0.035 | 0.000 | |
| 8 | 8 | GLN | 0 | 0.010 | -0.010 | 5.004 | -8.791 | -8.717 | -0.001 | -0.001 | -0.073 | 0.000 | |
| 9 | 9 | GLN | 0 | -0.043 | -0.019 | 5.322 | 2.832 | 2.832 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.818 | -0.900 | 2.098 | -97.952 | -90.805 | 3.425 | -5.379 | -5.193 | -0.077 |