FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2024-07-23
All entries: 37450
Number of unique PDB entries: 7783
FMODB ID: 595KZ
Calculation Name: 1L2Y-A-MD57-96600ps
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 |
| LigandCharge | |
| Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -23805.409017 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19203.205046 |
| FMO2-HF: Total energy | -4602.203971 |
| FMO2-MP2: Total energy | -4615.637081 |
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. |
| -112.199 | -104.148 | 21.242 | -13.603 | -15.69 | -0.136 |
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 | 0.080 | 0.050 | 2.972 | -4.559 | -2.143 | 0.136 | -1.162 | -1.390 | -0.005 | |
| 4 | 4 | GLN | 0 | 0.016 | 0.000 | 5.353 | 1.934 | 2.058 | -0.001 | -0.003 | -0.120 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.002 | -0.001 | 6.595 | -1.586 | -1.586 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.004 | 0.015 | 2.504 | -2.152 | -1.184 | 0.376 | -0.372 | -0.972 | 0.001 | |
| 7 | 7 | GLN | 0 | 0.011 | 0.016 | 1.875 | -20.232 | -20.196 | 8.158 | -4.353 | -3.841 | -0.058 | |
| 8 | 8 | GLN | 0 | 0.076 | 0.018 | 2.349 | -30.624 | -25.621 | 3.779 | -3.446 | -5.336 | -0.025 | |
| 9 | 9 | GLN | 0 | -0.056 | -0.005 | 2.151 | -23.656 | -24.168 | 8.795 | -4.262 | -4.021 | -0.049 | |
| 10 | 10 | GLN | -1 | -0.895 | -0.944 | 5.022 | -31.324 | -31.308 | -0.001 | -0.005 | -0.010 | 0.000 |