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: Q889Y
Calculation Name: 1L2Y-A-MD55-18900ps
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 | -23747.777927 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19145.536365 |
| FMO2-HF: Total energy | -4602.241563 |
| FMO2-MP2: Total energy | -4615.680563 |
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. |
| -136.777 | -121.247 | 19.779 | -14.831 | -20.478 | -0.104 |
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 | -0.004 | -0.014 | 3.158 | -1.615 | 0.713 | 0.559 | -1.180 | -1.707 | -0.004 | |
| 4 | 4 | GLN | 0 | 0.003 | -0.004 | 5.793 | 1.974 | 1.974 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.022 | -0.005 | 6.170 | -1.631 | -1.631 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.024 | 0.024 | 2.682 | -6.328 | -3.248 | 1.498 | -1.881 | -2.697 | 0.009 | |
| 7 | 7 | GLN | 0 | 0.051 | 0.031 | 2.170 | -12.312 | -10.443 | 3.185 | -2.500 | -2.554 | -0.025 | |
| 8 | 8 | GLN | 0 | -0.019 | -0.005 | 1.967 | -24.968 | -21.109 | 8.713 | -4.968 | -7.604 | -0.032 | |
| 9 | 9 | GLN | 0 | -0.006 | -0.006 | 2.805 | -12.984 | -10.696 | 0.559 | -1.198 | -1.649 | -0.012 | |
| 10 | 10 | GLN | -1 | -0.902 | -0.953 | 2.240 | -78.913 | -76.807 | 5.265 | -3.104 | -4.267 | -0.040 |