FMODB ID: XYM42
Calculation Name: 1L2Y-A-MD50-66500ps
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 | -23579.710368 |
---|---|
FMO2-HF: Nuclear repulsion | 18977.511073 |
FMO2-HF: Total energy | -4602.199295 |
FMO2-MP2: Total energy | -4615.64385 |
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. |
-67.916 | -63.652 | 16.453 | -9.478 | -11.239 | -0.107 |
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 | 0.083 | 0.037 | 3.477 | 1.542 | 4.458 | 0.008 | -1.286 | -1.638 | -0.006 | |
4 | 4 | GLN | 0 | 0.011 | 0.005 | 1.872 | -24.087 | -25.065 | 9.043 | -4.006 | -4.059 | -0.056 | |
5 | 5 | GLN | 0 | 0.041 | 0.018 | 3.032 | -1.467 | -0.313 | 0.280 | -0.537 | -0.897 | -0.005 | |
6 | 6 | GLN | 0 | 0.032 | 0.034 | 2.247 | -21.892 | -20.871 | 7.120 | -3.602 | -4.539 | -0.040 | |
7 | 7 | GLN | 0 | 0.035 | 0.014 | 4.102 | 5.749 | 5.900 | 0.002 | -0.047 | -0.106 | 0.000 | |
8 | 8 | GLN | 0 | -0.010 | -0.020 | 6.391 | -4.782 | -4.782 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.090 | -0.047 | 7.793 | 3.924 | 3.924 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.915 | -0.934 | 9.083 | -26.903 | -26.903 | 0.000 | 0.000 | 0.000 | 0.000 |