FMODB ID: MMN3Z
Calculation Name: 1L2Y-A-MD56-5500ps
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 | -22958.458126 |
---|---|
FMO2-HF: Nuclear repulsion | 18356.27932 |
FMO2-HF: Total energy | -4602.178806 |
FMO2-MP2: Total energy | -4615.594026 |
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. |
-65.276 | -59.807 | 10.408 | -7.176 | -8.701 | -0.071 |
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 | 0.019 | -0.009 | 2.588 | -12.885 | -10.498 | 1.087 | -1.554 | -1.920 | -0.012 | |
4 | 4 | GLN | 0 | -0.023 | -0.029 | 5.246 | 3.810 | 3.914 | -0.001 | -0.005 | -0.097 | 0.000 | |
5 | 5 | GLN | 0 | -0.004 | 0.024 | 2.787 | 2.547 | 3.861 | 0.458 | -0.629 | -1.143 | 0.001 | |
6 | 6 | GLN | 0 | 0.046 | 0.017 | 1.896 | -21.423 | -23.058 | 8.260 | -3.287 | -3.338 | -0.040 | |
7 | 7 | GLN | 0 | 0.015 | 0.028 | 3.507 | 1.126 | 1.528 | 0.028 | -0.049 | -0.381 | 0.000 | |
8 | 8 | GLN | 0 | -0.004 | 0.004 | 2.530 | -11.028 | -8.385 | 0.577 | -1.634 | -1.586 | -0.020 | |
9 | 9 | GLN | 0 | -0.040 | -0.038 | 4.246 | 3.874 | 4.128 | -0.001 | -0.018 | -0.236 | 0.000 | |
10 | 10 | GLN | -1 | -0.951 | -0.962 | 5.879 | -31.297 | -31.297 | 0.000 | 0.000 | 0.000 | 0.000 |