FMODB ID: 59J2Z
Calculation Name: 1L2Y-A-MD56-6600ps
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 | -22627.866261 |
---|---|
FMO2-HF: Nuclear repulsion | 18025.652519 |
FMO2-HF: Total energy | -4602.213741 |
FMO2-MP2: Total energy | -4615.633237 |
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. |
-82.431 | -69.651 | 10.051 | -10.028 | -12.803 | -0.108 |
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 | 0.076 | 0.006 | 3.518 | 1.388 | 3.118 | 0.010 | -0.679 | -1.061 | 0.000 | |
4 | 4 | GLN | 0 | -0.027 | 0.002 | 6.195 | 1.055 | 1.055 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.021 | 0.029 | 2.749 | -9.331 | -6.755 | 0.687 | -1.344 | -1.918 | -0.010 | |
6 | 6 | GLN | 0 | 0.009 | -0.018 | 2.630 | -11.408 | -8.678 | 0.645 | -1.564 | -1.812 | -0.018 | |
7 | 7 | GLN | 0 | -0.048 | -0.018 | 2.608 | -3.286 | -1.748 | 1.588 | -0.946 | -2.180 | -0.011 | |
8 | 8 | GLN | 0 | 0.047 | 0.005 | 1.928 | -37.611 | -33.533 | 7.122 | -5.477 | -5.723 | -0.069 | |
9 | 9 | GLN | 0 | -0.030 | -0.004 | 4.562 | 2.110 | 2.238 | -0.001 | -0.018 | -0.109 | 0.000 | |
10 | 10 | GLN | -1 | -0.889 | -0.927 | 8.227 | -25.348 | -25.348 | 0.000 | 0.000 | 0.000 | 0.000 |