FMODB ID: P86MY
Calculation Name: 1L2Y-A-MD50-70100ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-09
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 | -22262.972483 |
---|---|
FMO2-HF: Nuclear repulsion | 17660.811257 |
FMO2-HF: Total energy | -4602.161226 |
FMO2-MP2: Total energy | -4615.570961 |
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. |
-35.075 | -27.355 | 2.209 | -3.582 | -6.347 | -0.019 |
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 | 0.034 | 0.013 | 3.138 | 3.873 | 7.233 | -0.009 | -1.458 | -1.893 | -0.003 | |
4 | 4 | GLN | 0 | -0.037 | 0.005 | 3.436 | -6.170 | -5.516 | 0.017 | -0.276 | -0.394 | -0.002 | |
5 | 5 | GLN | 0 | 0.018 | 0.013 | 2.722 | -5.207 | -2.027 | 1.165 | -1.342 | -3.003 | -0.011 | |
6 | 6 | GLN | 0 | 0.050 | 0.011 | 5.868 | -1.720 | -1.720 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | -0.080 | -0.049 | 2.395 | -0.950 | -0.424 | 1.036 | -0.506 | -1.057 | -0.003 | |
8 | 8 | GLN | 0 | -0.001 | 0.000 | 7.259 | 3.187 | 3.187 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.041 | -0.034 | 9.664 | -1.358 | -1.358 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.925 | -0.932 | 6.797 | -26.730 | -26.730 | 0.000 | 0.000 | 0.000 | 0.000 |