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: N3LJQ
Calculation Name: 1L2Y-A-MD57-84000ps
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 | -24864.801199 |
|---|---|
| FMO2-HF: Nuclear repulsion | 20262.577915 |
| FMO2-HF: Total energy | -4602.223283 |
| FMO2-MP2: Total energy | -4615.66895 |
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. |
| -94.207 | -84.075 | 12.476 | -9.301 | -13.306 | -0.097 |
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 | 0.015 | 0.007 | 3.583 | 3.712 | 5.690 | -0.002 | -0.966 | -1.010 | -0.003 | |
| 4 | 4 | GLN | 0 | 0.057 | 0.033 | 6.360 | 0.618 | 0.618 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.016 | -0.006 | 6.153 | -2.708 | -2.708 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.020 | -0.004 | 2.264 | 0.305 | 1.947 | 1.529 | -1.105 | -2.066 | 0.000 | |
| 7 | 7 | GLN | 0 | -0.091 | -0.056 | 2.725 | -8.553 | -7.694 | 1.665 | -0.390 | -2.134 | -0.015 | |
| 8 | 8 | GLN | 0 | 0.056 | 0.009 | 2.151 | -45.636 | -40.149 | 9.283 | -6.793 | -7.976 | -0.079 | |
| 9 | 9 | GLN | 0 | 0.005 | 0.000 | 3.997 | 1.315 | 1.481 | 0.001 | -0.047 | -0.120 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.860 | -0.898 | 5.307 | -43.260 | -43.260 | 0.000 | 0.000 | 0.000 | 0.000 |