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: N38QQ
Calculation Name: 1L2Y-A-MD57-50000ps
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:
Apendix: None
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 | -24948.978509 |
|---|---|
| FMO2-HF: Nuclear repulsion | 20346.678016 |
| FMO2-HF: Total energy | -4602.300493 |
| FMO2-MP2: Total energy | -4615.729084 |
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. |
| -127.103 | -119.334 | 21.532 | -14.166 | -15.136 | -0.151 |
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 | 0.044 | 0.021 | 2.880 | -2.587 | -0.454 | 0.216 | -0.947 | -1.403 | -0.007 | |
| 4 | 4 | GLN | 0 | -0.068 | -0.043 | 5.343 | 6.359 | 6.509 | -0.001 | -0.006 | -0.143 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.012 | -0.026 | 6.489 | -3.618 | -3.618 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.010 | 0.003 | 4.254 | -4.156 | -3.986 | -0.001 | -0.013 | -0.156 | 0.000 | |
| 7 | 7 | GLN | 0 | 0.036 | 0.033 | 4.389 | -3.472 | -3.063 | 0.000 | -0.074 | -0.334 | 0.000 | |
| 8 | 8 | GLN | 0 | 0.015 | -0.026 | 2.276 | -16.182 | -12.952 | 3.807 | -3.028 | -4.009 | -0.034 | |
| 9 | 9 | GLN | 0 | -0.021 | 0.002 | 2.769 | -7.264 | -5.152 | 0.969 | -1.055 | -2.027 | -0.015 | |
| 10 | 10 | GLN | -1 | -0.850 | -0.917 | 1.923 | -96.183 | -96.618 | 16.542 | -9.043 | -7.064 | -0.095 |