FMODB ID: 63Z4Z
Calculation Name: 1L2Y-A-MD56-97200ps
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 | -23160.527702 |
---|---|
FMO2-HF: Nuclear repulsion | 18558.397973 |
FMO2-HF: Total energy | -4602.129728 |
FMO2-MP2: Total energy | -4615.551687 |
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. |
-43.962 | -34.917 | 4.58 | -4.876 | -8.748 | -0.034 |
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 | 0.037 | 0.022 | 2.770 | -6.611 | -3.511 | 0.389 | -1.507 | -1.982 | -0.008 | |
4 | 4 | GLN | 0 | 0.032 | 0.025 | 5.373 | 3.239 | 3.396 | -0.001 | -0.004 | -0.152 | 0.000 | |
5 | 5 | GLN | 0 | -0.031 | -0.018 | 2.520 | -0.349 | 0.724 | 0.333 | -0.259 | -1.147 | 0.000 | |
6 | 6 | GLN | 0 | -0.037 | -0.030 | 2.543 | -16.570 | -13.400 | 3.376 | -2.250 | -4.296 | -0.018 | |
7 | 7 | GLN | 0 | 0.017 | 0.004 | 2.880 | -8.666 | -7.264 | 0.484 | -0.840 | -1.046 | -0.008 | |
8 | 8 | GLN | 0 | -0.017 | -0.003 | 4.188 | 6.604 | 6.747 | -0.001 | -0.016 | -0.125 | 0.000 | |
9 | 9 | GLN | 0 | -0.031 | -0.002 | 6.789 | -1.474 | -1.474 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.937 | -0.963 | 8.235 | -20.135 | -20.135 | 0.000 | 0.000 | 0.000 | 0.000 |