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: 4NNMN
Calculation Name: 1L2Y-A-MD55-18700ps
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 | -23699.032644 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19096.819949 |
| FMO2-HF: Total energy | -4602.212695 |
| FMO2-MP2: Total energy | -4615.645076 |
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. |
| -141.147 | -129.314 | 25.581 | -16.779 | -20.636 | -0.122 |
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 | 0.087 | 0.045 | 3.577 | -1.487 | 0.339 | 0.102 | -0.804 | -1.125 | 0.001 | |
| 4 | 4 | GLN | 0 | 0.007 | -0.010 | 5.738 | 2.680 | 2.680 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.025 | 0.018 | 6.104 | -1.594 | -1.594 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.009 | -0.028 | 2.307 | -20.058 | -17.062 | 4.408 | -3.358 | -4.046 | -0.006 | |
| 7 | 7 | GLN | 0 | 0.101 | 0.058 | 2.094 | -11.447 | -10.440 | 5.766 | -3.297 | -3.476 | -0.023 | |
| 8 | 8 | GLN | 0 | -0.059 | -0.033 | 1.826 | -28.646 | -28.342 | 11.603 | -4.896 | -7.011 | -0.040 | |
| 9 | 9 | GLN | 0 | 0.032 | 0.022 | 2.903 | -10.008 | -7.744 | 0.395 | -1.191 | -1.468 | -0.011 | |
| 10 | 10 | GLN | -1 | -0.917 | -0.949 | 2.213 | -70.587 | -67.151 | 3.307 | -3.233 | -3.510 | -0.043 |