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: R1L48
Calculation Name: 1L2Y-A-MD57-79000ps
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 | -23762.056953 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19159.795784 |
| FMO2-HF: Total energy | -4602.261169 |
| FMO2-MP2: Total energy | -4615.693349 |
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. |
| -82.452 | -71.921 | 6.679 | -7.351 | -9.856 | -0.068 |
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 | 0.062 | 0.018 | 2.962 | -7.815 | -5.539 | 0.203 | -1.246 | -1.233 | -0.007 | |
| 4 | 4 | GLN | 0 | -0.031 | -0.003 | 5.361 | 5.379 | 5.379 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.018 | -0.004 | 5.038 | -5.367 | -5.289 | -0.001 | -0.002 | -0.074 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.025 | -0.001 | 3.103 | 2.731 | 3.255 | 0.058 | -0.118 | -0.464 | 0.000 | |
| 7 | 7 | GLN | 0 | 0.008 | -0.002 | 2.697 | -13.918 | -11.612 | 1.442 | -1.478 | -2.269 | -0.017 | |
| 8 | 8 | GLN | 0 | 0.020 | -0.001 | 2.310 | -40.374 | -35.148 | 4.969 | -4.464 | -5.731 | -0.044 | |
| 9 | 9 | GLN | 0 | -0.046 | -0.011 | 3.818 | 5.178 | 5.299 | 0.008 | -0.043 | -0.085 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.879 | -0.927 | 7.635 | -28.266 | -28.266 | 0.000 | 0.000 | 0.000 | 0.000 |