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: 3NM3L
Calculation Name: 1L2Y-A-MD57-61800ps
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 | -24826.685489 |
|---|---|
| FMO2-HF: Nuclear repulsion | 20224.416953 |
| FMO2-HF: Total energy | -4602.268535 |
| FMO2-MP2: Total energy | -4615.727943 |
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. |
| -135.246 | -129.96 | 24.041 | -11.789 | -17.539 | -0.157 |
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 | 0.006 | 0.004 | 2.352 | -12.611 | -10.098 | 2.583 | -2.085 | -3.012 | -0.023 | |
| 4 | 4 | GLN | 0 | 0.005 | -0.020 | 4.691 | 4.561 | 4.711 | -0.001 | -0.004 | -0.145 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.053 | -0.045 | 5.162 | -5.823 | -5.787 | -0.001 | -0.002 | -0.033 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.025 | 0.024 | 2.288 | -4.200 | -4.551 | 2.434 | -0.248 | -1.834 | 0.002 | |
| 7 | 7 | GLN | 0 | 0.018 | 0.039 | 2.013 | 0.460 | -3.368 | 7.902 | -1.201 | -2.873 | -0.038 | |
| 8 | 8 | GLN | 0 | 0.084 | 0.016 | 2.078 | -38.602 | -33.423 | 8.244 | -6.184 | -7.239 | -0.066 | |
| 9 | 9 | GLN | 0 | -0.046 | -0.038 | 2.184 | -29.957 | -28.532 | 2.880 | -2.005 | -2.300 | -0.032 | |
| 10 | 10 | GLN | -1 | -0.856 | -0.902 | 3.696 | -49.074 | -48.912 | 0.000 | -0.060 | -0.103 | 0.000 |