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: 2KMNR
Calculation Name: 1L2Y-A-MD57-69300ps
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 | -24377.116003 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19774.929664 |
| FMO2-HF: Total energy | -4602.186339 |
| FMO2-MP2: Total energy | -4615.614836 |
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. |
| -88.863 | -77.469 | 11.644 | -9.606 | -13.434 | -0.103 |
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 | 0.072 | 0.031 | 3.543 | -0.375 | 1.243 | 0.001 | -0.771 | -0.849 | -0.001 | |
| 4 | 4 | GLN | 0 | -0.031 | -0.008 | 6.413 | 3.286 | 3.286 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.013 | -0.015 | 5.579 | -5.096 | -5.096 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.015 | 0.031 | 2.553 | -1.332 | 0.713 | 0.605 | -0.784 | -1.865 | -0.003 | |
| 7 | 7 | GLN | 0 | -0.008 | 0.021 | 2.612 | -15.880 | -12.531 | 1.762 | -2.028 | -3.083 | -0.027 | |
| 8 | 8 | GLN | 0 | 0.000 | -0.039 | 2.238 | -44.082 | -39.741 | 9.271 | -6.010 | -7.603 | -0.072 | |
| 9 | 9 | GLN | 0 | 0.008 | 0.002 | 3.714 | 2.871 | 2.912 | 0.005 | -0.013 | -0.034 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.885 | -0.913 | 7.273 | -28.255 | -28.255 | 0.000 | 0.000 | 0.000 | 0.000 |