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: YQRQ2
Calculation Name: 1L2Y-A-MD57-64500ps
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 | -25094.578609 |
|---|---|
| FMO2-HF: Nuclear repulsion | 20492.290453 |
| FMO2-HF: Total energy | -4602.288155 |
| FMO2-MP2: Total energy | -4615.747591 |
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. |
| -117.167 | -107.795 | 19.125 | -13.052 | -15.443 | -0.128 |
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 | 0.099 | 0.045 | 3.140 | -3.986 | -2.009 | 0.074 | -0.878 | -1.173 | -0.003 | |
| 4 | 4 | GLN | 0 | -0.066 | -0.041 | 5.506 | 6.136 | 6.136 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.009 | -0.025 | 6.168 | -3.078 | -3.078 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.002 | 0.015 | 2.948 | -2.647 | -1.864 | 0.037 | -0.279 | -0.541 | 0.000 | |
| 7 | 7 | GLN | 0 | -0.002 | -0.003 | 1.998 | -14.682 | -13.236 | 4.742 | -2.862 | -3.326 | -0.041 | |
| 8 | 8 | GLN | 0 | 0.009 | -0.005 | 2.188 | -23.186 | -18.609 | 4.720 | -3.807 | -5.490 | -0.024 | |
| 9 | 9 | GLN | 0 | -0.013 | -0.019 | 2.148 | 10.272 | 10.344 | 1.083 | 0.235 | -1.389 | -0.008 | |
| 10 | 10 | GLN | -1 | -0.891 | -0.939 | 2.116 | -85.996 | -85.479 | 8.469 | -5.461 | -3.524 | -0.052 |