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: GQQM1
Calculation Name: 1L2Y-A-MD55-20200ps
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 | -23820.86194 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19218.680154 |
| FMO2-HF: Total energy | -4602.181786 |
| FMO2-MP2: Total energy | -4615.609379 |
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. |
| -132.952 | -125.153 | 28.061 | -16.224 | -19.636 | -0.031 |
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 | 0.018 | 0.006 | 3.134 | -6.088 | -3.386 | 0.098 | -1.361 | -1.439 | -0.003 | |
| 4 | 4 | GLN | 0 | 0.039 | 0.007 | 5.311 | 1.548 | 1.716 | -0.001 | -0.003 | -0.164 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.015 | 0.021 | 5.927 | -1.588 | -1.588 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.028 | 0.034 | 2.370 | -14.383 | -12.449 | 2.834 | -2.147 | -2.620 | 0.008 | |
| 7 | 7 | GLN | 0 | 0.000 | -0.004 | 2.124 | -10.557 | -8.401 | 3.661 | -2.779 | -3.038 | -0.023 | |
| 8 | 8 | GLN | 0 | -0.049 | -0.034 | 1.885 | -29.738 | -32.715 | 19.870 | -8.208 | -8.686 | 0.005 | |
| 9 | 9 | GLN | 0 | 0.029 | 0.017 | 3.296 | -5.566 | -4.200 | 0.145 | -0.260 | -1.250 | -0.005 | |
| 10 | 10 | GLN | -1 | -0.969 | -0.972 | 2.474 | -66.580 | -64.130 | 1.454 | -1.466 | -2.439 | -0.013 |