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: KR3R3
Calculation Name: 1L2Y-A-MD55-22800ps
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 | -24068.872346 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19466.654373 |
| FMO2-HF: Total energy | -4602.217973 |
| FMO2-MP2: Total energy | -4615.648113 |
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. |
| -121.46 | -108.356 | 15.359 | -10.474 | -17.986 | -0.042 |
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 | 0.010 | 0.015 | 2.735 | -4.091 | -1.293 | 0.505 | -1.434 | -1.869 | -0.008 | |
| 4 | 4 | GLN | 0 | 0.020 | 0.002 | 4.834 | 8.005 | 8.199 | -0.001 | -0.010 | -0.183 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.015 | -0.020 | 5.498 | -2.500 | -2.500 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.021 | -0.011 | 2.020 | -15.037 | -14.209 | 5.443 | -2.384 | -3.887 | -0.021 | |
| 7 | 7 | GLN | 0 | 0.021 | 0.012 | 2.704 | -4.724 | -2.719 | 1.312 | -1.437 | -1.879 | 0.010 | |
| 8 | 8 | GLN | 0 | -0.004 | 0.009 | 2.536 | -2.269 | -2.631 | 2.140 | 0.508 | -2.285 | 0.010 | |
| 9 | 9 | GLN | 0 | -0.006 | -0.007 | 2.385 | 0.835 | 2.972 | 1.791 | -1.462 | -2.465 | 0.013 | |
| 10 | 10 | GLN | -1 | -0.936 | -0.956 | 2.427 | -101.679 | -96.175 | 4.169 | -4.255 | -5.418 | -0.046 |