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: 8JJ1Y
Calculation Name: 1L2Y-A-MD55-20100ps
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:
Apendix: None
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 | -23994.94184 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19392.68724 |
| FMO2-HF: Total energy | -4602.2546 |
| FMO2-MP2: Total energy | -4615.689509 |
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. |
| -115.351 | -108.719 | 33.199 | -15.755 | -24.075 | -0.105 |
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 | 0.105 | 0.042 | 3.751 | -3.224 | -0.707 | 0.046 | -1.080 | -1.482 | 0.001 | |
| 4 | 4 | GLN | 0 | -0.008 | 0.005 | 5.770 | 4.828 | 4.828 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.012 | -0.005 | 6.624 | -2.166 | -2.166 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.058 | -0.009 | 2.173 | -26.496 | -23.945 | 6.427 | -3.956 | -5.022 | -0.036 | |
| 7 | 7 | GLN | 0 | 0.007 | -0.017 | 2.086 | -4.852 | -3.912 | 4.443 | -2.221 | -3.163 | -0.007 | |
| 8 | 8 | GLN | 0 | -0.006 | -0.002 | 1.931 | -25.836 | -28.038 | 18.625 | -6.383 | -10.039 | -0.036 | |
| 9 | 9 | GLN | 0 | 0.036 | 0.012 | 3.669 | -7.262 | -6.467 | 0.056 | -0.171 | -0.680 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.931 | -0.948 | 2.238 | -50.343 | -48.312 | 3.602 | -1.944 | -3.689 | -0.027 |