FMODB ID: 2KMLR
Calculation Name: 1L2Y-A-MD57-71300ps
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 | -24534.545566 |
---|---|
FMO2-HF: Nuclear repulsion | 19932.315179 |
FMO2-HF: Total energy | -4602.230387 |
FMO2-MP2: Total energy | -4615.692727 |
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. |
-69.964 | -62.062 | 11.976 | -7.657 | -12.221 | -0.087 |
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 | 0.031 | 2.629 | -1.727 | 1.355 | 0.673 | -1.511 | -2.244 | -0.015 | |
4 | 4 | GLN | 0 | -0.006 | 0.010 | 5.223 | 6.514 | 6.676 | -0.001 | -0.005 | -0.156 | 0.000 | |
5 | 5 | GLN | 0 | -0.003 | -0.025 | 5.205 | -3.910 | -3.910 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.006 | 0.007 | 2.282 | -0.432 | 0.095 | 4.446 | -1.506 | -3.467 | -0.003 | |
7 | 7 | GLN | 0 | 0.016 | 0.023 | 2.005 | -13.731 | -13.903 | 5.390 | -1.849 | -3.369 | -0.043 | |
8 | 8 | GLN | 0 | -0.014 | -0.010 | 2.681 | -16.290 | -13.447 | 1.377 | -1.881 | -2.339 | -0.017 | |
9 | 9 | GLN | 0 | -0.036 | -0.036 | 3.162 | -11.426 | -9.966 | 0.091 | -0.905 | -0.646 | -0.009 | |
10 | 10 | GLN | -1 | -0.906 | -0.942 | 5.477 | -28.962 | -28.962 | 0.000 | 0.000 | 0.000 | 0.000 |