FMODB ID: 1J42Z
Calculation Name: 1L2Y-A-MD55-22300ps
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 | -23176.731385 |
---|---|
FMO2-HF: Nuclear repulsion | 18574.596839 |
FMO2-HF: Total energy | -4602.134546 |
FMO2-MP2: Total energy | -4615.562406 |
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. |
-62.346 | -52.623 | 10.651 | -7.691 | -12.685 | -0.006 |
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 | 0.036 | 0.010 | 2.691 | -4.087 | -1.483 | 0.621 | -1.616 | -1.608 | -0.012 | |
4 | 4 | GLN | 0 | 0.036 | 0.025 | 5.142 | 0.689 | 0.755 | -0.001 | -0.003 | -0.062 | 0.000 | |
5 | 5 | GLN | 0 | -0.011 | -0.010 | 6.665 | -0.981 | -0.981 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.016 | -0.010 | 2.379 | -12.238 | -10.842 | 3.007 | -1.853 | -2.552 | 0.007 | |
7 | 7 | GLN | 0 | 0.009 | 0.015 | 2.867 | 0.119 | 0.759 | 1.864 | -0.714 | -1.791 | 0.000 | |
8 | 8 | GLN | 0 | -0.023 | -0.036 | 2.277 | -17.053 | -13.571 | 4.220 | -2.804 | -4.898 | 0.004 | |
9 | 9 | GLN | 0 | -0.078 | -0.026 | 2.216 | -7.196 | -5.948 | 0.921 | -0.571 | -1.598 | -0.004 | |
10 | 10 | GLN | -1 | -0.883 | -0.924 | 3.759 | -21.599 | -21.312 | 0.019 | -0.130 | -0.176 | -0.001 |