FMODB ID: GQVV1
Calculation Name: 1L2Y-A-MD57-78200ps
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 | -24369.500448 |
---|---|
FMO2-HF: Nuclear repulsion | 19767.214203 |
FMO2-HF: Total energy | -4602.286245 |
FMO2-MP2: Total energy | -4615.721977 |
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. |
-83.471 | -73.609 | 10.957 | -8.844 | -11.974 | -0.07 |
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 | 0.015 | -0.006 | 3.463 | -1.156 | 0.412 | 0.006 | -0.819 | -0.755 | -0.002 | |
4 | 4 | GLN | 0 | 0.007 | -0.005 | 5.639 | 5.625 | 5.625 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.006 | -0.005 | 5.514 | -4.375 | -4.375 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.023 | 0.012 | 2.361 | -12.735 | -11.000 | 3.246 | -1.707 | -3.274 | -0.017 | |
7 | 7 | GLN | 0 | 0.018 | 0.064 | 3.025 | -6.098 | -4.397 | 0.457 | -0.704 | -1.454 | -0.009 | |
8 | 8 | GLN | 0 | 0.010 | -0.017 | 2.148 | -39.174 | -34.401 | 7.244 | -5.581 | -6.436 | -0.042 | |
9 | 9 | GLN | 0 | -0.021 | -0.032 | 4.023 | 4.232 | 4.317 | 0.004 | -0.033 | -0.055 | 0.000 | |
10 | 10 | GLN | -1 | -0.905 | -0.926 | 7.481 | -29.790 | -29.790 | 0.000 | 0.000 | 0.000 | 0.000 |