FMODB ID: XM85Z
Calculation Name: 1L2Y-A-MD49-53500ps
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 | -24636.459515 |
---|---|
FMO2-HF: Nuclear repulsion | 20034.374568 |
FMO2-HF: Total energy | -4602.084947 |
FMO2-MP2: Total energy | -4615.537299 |
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. |
-8.946 | -13.711 | 20.679 | -4.823 | -11.092 | 0.03 |
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 | 0.044 | 0.013 | 2.236 | 5.722 | 4.311 | 10.217 | -2.939 | -5.867 | 0.015 | |
4 | 4 | GLN | 0 | 0.013 | 0.002 | 1.814 | 0.815 | -4.289 | 10.392 | -1.302 | -3.987 | 0.016 | |
5 | 5 | GLN | 0 | -0.012 | -0.009 | 2.898 | -0.581 | 0.878 | 0.072 | -0.564 | -0.966 | -0.001 | |
6 | 6 | GLN | 0 | -0.016 | 0.008 | 4.944 | 5.541 | 5.741 | -0.001 | -0.016 | -0.184 | 0.000 | |
7 | 7 | GLN | 0 | -0.007 | 0.006 | 5.298 | 0.715 | 0.806 | -0.001 | -0.002 | -0.088 | 0.000 | |
8 | 8 | GLN | 0 | -0.028 | -0.001 | 7.003 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.122 | -0.087 | 9.146 | 1.667 | 1.667 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.900 | -0.926 | 8.919 | -22.640 | -22.640 | 0.000 | 0.000 | 0.000 | 0.000 |