FMODB ID: MML9Z
Calculation Name: 1L2Y-A-MD57-71500ps
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 | -24648.526738 |
---|---|
FMO2-HF: Nuclear repulsion | 20046.283559 |
FMO2-HF: Total energy | -4602.243179 |
FMO2-MP2: Total energy | -4615.696929 |
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. |
-106.096 | -95.04 | 17.324 | -12.647 | -15.733 | -0.144 |
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 | 0.109 | 0.044 | 2.871 | -2.674 | 0.396 | 0.278 | -1.470 | -1.878 | -0.005 | |
4 | 4 | GLN | 0 | 0.035 | 0.046 | 5.435 | 3.272 | 3.272 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.020 | 0.001 | 6.300 | -3.856 | -3.856 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.028 | -0.017 | 2.126 | -6.335 | -5.434 | 0.814 | -0.458 | -1.257 | 0.001 | |
7 | 7 | GLN | 0 | 0.009 | 0.013 | 2.177 | -17.642 | -14.652 | 4.205 | -3.402 | -3.793 | -0.046 | |
8 | 8 | GLN | 0 | 0.016 | -0.030 | 2.196 | -21.302 | -18.123 | 7.812 | -5.693 | -5.298 | -0.049 | |
9 | 9 | GLN | 0 | -0.013 | -0.005 | 2.161 | -27.393 | -26.533 | 4.216 | -1.593 | -3.483 | -0.045 | |
10 | 10 | GLN | -1 | -0.905 | -0.932 | 4.568 | -30.166 | -30.110 | -0.001 | -0.031 | -0.024 | 0.000 |