FMODB ID: PLY39
Calculation Name: 1L2Y-A-MD51-47700ps
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 | -24141.312065 |
---|---|
FMO2-HF: Nuclear repulsion | 19539.082175 |
FMO2-HF: Total energy | -4602.22989 |
FMO2-MP2: Total energy | -4615.699263 |
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. |
-57.065 | -57.348 | 17.93 | -7.268 | -10.38 | -0.073 |
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 | 0.058 | 0.022 | 2.373 | -9.328 | -6.337 | 1.687 | -1.945 | -2.732 | -0.025 | |
4 | 4 | GLN | 0 | 0.093 | 0.037 | 4.984 | 0.106 | 0.230 | -0.001 | -0.007 | -0.116 | 0.000 | |
5 | 5 | GLN | 0 | -0.089 | -0.019 | 6.463 | 1.441 | 1.441 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.055 | -0.050 | 5.490 | 3.258 | 3.258 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | -0.008 | -0.001 | 5.999 | -2.330 | -2.330 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.004 | -0.003 | 1.921 | -15.527 | -19.318 | 13.552 | -4.277 | -5.485 | -0.029 | |
9 | 9 | GLN | 0 | -0.069 | -0.047 | 2.292 | -10.720 | -10.412 | 2.693 | -1.033 | -1.968 | -0.019 | |
10 | 10 | GLN | -1 | -0.822 | -0.878 | 4.593 | -23.965 | -23.880 | -0.001 | -0.006 | -0.079 | 0.000 |