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: GQ5G1
Calculation Name: 1L2Y-A-MD56-30200ps
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 | -23334.041656 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18731.811604 |
| FMO2-HF: Total energy | -4602.230052 |
| FMO2-MP2: Total energy | -4615.678912 |
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. |
| -91.237 | -82.323 | 17.627 | -9.384 | -17.156 | -0.053 |
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 | 0.048 | 0.025 | 1.845 | -18.531 | -18.360 | 9.973 | -4.347 | -5.797 | -0.035 | |
| 4 | 4 | GLN | 0 | 0.048 | 0.042 | 3.309 | 1.205 | 1.250 | 0.012 | 0.315 | -0.372 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.070 | -0.047 | 2.366 | 3.833 | 5.138 | 0.594 | -0.547 | -1.352 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.005 | 0.007 | 2.854 | -4.752 | -2.586 | 1.919 | -1.501 | -2.584 | 0.002 | |
| 7 | 7 | GLN | 0 | -0.016 | -0.018 | 2.112 | -14.645 | -9.574 | 5.117 | -3.241 | -6.947 | -0.021 | |
| 8 | 8 | GLN | 0 | -0.039 | -0.019 | 3.970 | -1.352 | -1.196 | 0.012 | -0.063 | -0.104 | 0.001 | |
| 9 | 9 | GLN | 0 | 0.011 | 0.007 | 7.242 | 0.535 | 0.535 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.925 | -0.946 | 4.857 | -57.530 | -57.530 | 0.000 | 0.000 | 0.000 | 0.000 |