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: 7JJ8K
Calculation Name: 1L2Y-A-MD55-19400ps
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 | -23852.64698 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19250.379742 |
| FMO2-HF: Total energy | -4602.267238 |
| FMO2-MP2: Total energy | -4615.713697 |
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. |
| -126.227 | -128.116 | 48.417 | -21.578 | -24.949 | -0.063 |
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 | 0.000 | -0.004 | 3.134 | -3.932 | -1.348 | 0.932 | -1.494 | -2.022 | -0.003 | |
| 4 | 4 | GLN | 0 | 0.011 | -0.003 | 4.781 | 4.500 | 4.646 | -0.001 | -0.005 | -0.140 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.060 | -0.042 | 6.314 | -1.858 | -1.858 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.054 | 0.049 | 2.205 | -20.210 | -19.510 | 6.827 | -3.532 | -3.994 | -0.011 | |
| 7 | 7 | GLN | 0 | 0.038 | 0.026 | 2.282 | -5.516 | -5.870 | 7.714 | -2.930 | -4.430 | -0.010 | |
| 8 | 8 | GLN | 0 | -0.012 | -0.002 | 1.719 | -32.317 | -42.769 | 31.414 | -11.172 | -9.790 | -0.013 | |
| 9 | 9 | GLN | 0 | -0.047 | -0.055 | 2.781 | -9.042 | -6.451 | 0.839 | -1.320 | -2.110 | -0.015 | |
| 10 | 10 | GLN | -1 | -0.887 | -0.917 | 2.810 | -57.852 | -54.956 | 0.692 | -1.125 | -2.463 | -0.011 |