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: PJR79
Calculation Name: 1L2Y-A-MD50-63900ps
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 | -23871.058076 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19268.839009 |
| FMO2-HF: Total energy | -4602.219067 |
| FMO2-MP2: Total energy | -4615.662786 |
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. |
| -90.843 | -88.488 | 31.774 | -13.545 | -20.584 | -0.066 |
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 | 0.008 | 0.021 | 1.960 | -5.482 | -4.481 | 10.547 | -5.111 | -6.436 | -0.014 | |
| 4 | 4 | GLN | 0 | 0.065 | 0.031 | 2.461 | -14.547 | -13.962 | 2.989 | -1.066 | -2.508 | -0.019 | |
| 5 | 5 | GLN | 0 | -0.009 | -0.005 | 3.857 | -0.956 | -0.324 | 0.001 | -0.163 | -0.470 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.025 | 0.004 | 1.928 | -18.941 | -20.710 | 8.966 | -3.486 | -3.711 | -0.035 | |
| 7 | 7 | GLN | 0 | -0.051 | -0.024 | 2.881 | 6.874 | 8.594 | 0.454 | -0.402 | -1.773 | 0.006 | |
| 8 | 8 | GLN | 0 | -0.014 | -0.042 | 5.288 | 0.030 | 0.108 | -0.001 | -0.004 | -0.073 | 0.000 | |
| 9 | 9 | GLN | 0 | -0.046 | -0.035 | 8.260 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.826 | -0.871 | 2.150 | -57.586 | -57.478 | 8.818 | -3.313 | -5.613 | -0.004 |