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: 9Y7J2
Calculation Name: 1L2Y-A-MD57-55600ps
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 | -24524.219938 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19921.985198 |
| FMO2-HF: Total energy | -4602.23474 |
| FMO2-MP2: Total energy | -4615.68745 |
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. |
| -70.213 | -59.458 | 5.934 | -6.597 | -10.094 | -0.061 |
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 | 0.047 | -0.008 | 2.756 | -1.519 | 1.293 | 0.488 | -1.473 | -1.827 | -0.010 | |
| 4 | 4 | GLN | 0 | 0.031 | 0.032 | 4.701 | 1.933 | 2.071 | -0.001 | -0.006 | -0.131 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.042 | -0.009 | 6.663 | -0.842 | -0.842 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.032 | 0.012 | 2.169 | -17.273 | -15.025 | 3.634 | -2.351 | -3.533 | -0.025 | |
| 7 | 7 | GLN | 0 | -0.002 | 0.002 | 3.069 | 2.843 | 4.587 | 0.364 | -0.327 | -1.781 | -0.004 | |
| 8 | 8 | GLN | 0 | 0.006 | -0.028 | 2.611 | -21.414 | -17.704 | 1.448 | -2.408 | -2.750 | -0.022 | |
| 9 | 9 | GLN | 0 | -0.047 | -0.007 | 3.795 | 3.142 | 3.245 | 0.001 | -0.032 | -0.072 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.903 | -0.937 | 6.494 | -37.083 | -37.083 | 0.000 | 0.000 | 0.000 | 0.000 |