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: PL689
Calculation Name: 1L2Y-A-MD50-75700ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-09
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 | -22904.927354 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18302.676465 |
| FMO2-HF: Total energy | -4602.250888 |
| FMO2-MP2: Total energy | -4615.658831 |
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. |
| -62.396 | -57.688 | 2.721 | -3.408 | -4.02 | -0.035 |
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 | 0.036 | 0.040 | 3.047 | 5.062 | 7.253 | 0.013 | -0.918 | -1.285 | -0.002 | |
| 4 | 4 | GLN | 0 | -0.043 | -0.045 | 2.178 | -30.610 | -28.939 | 2.703 | -2.267 | -2.107 | -0.032 | |
| 5 | 5 | GLN | 0 | 0.029 | 0.003 | 3.993 | 4.961 | 5.166 | -0.001 | -0.032 | -0.172 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.012 | 0.015 | 4.345 | -13.182 | -13.004 | -0.001 | -0.025 | -0.152 | 0.000 | |
| 7 | 7 | GLN | 0 | -0.082 | -0.050 | 4.106 | 4.902 | 4.948 | -0.001 | -0.017 | -0.027 | 0.000 | |
| 8 | 8 | GLN | 0 | 0.037 | -0.009 | 6.828 | 1.396 | 1.396 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 9 | 9 | GLN | 0 | -0.058 | -0.028 | 10.142 | -0.719 | -0.719 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.865 | -0.899 | 2.998 | -34.206 | -33.789 | 0.008 | -0.149 | -0.277 | -0.001 |