FMODB ID: X679Z
Calculation Name: 1L2Y-A-MD49-55200ps
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 | -23886.573844 |
---|---|
FMO2-HF: Nuclear repulsion | 19284.477452 |
FMO2-HF: Total energy | -4602.096392 |
FMO2-MP2: Total energy | -4615.543984 |
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. |
-28.652 | -20.509 | 7.339 | -5.239 | -10.244 | -0.032 |
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 | 0.093 | 0.024 | 2.507 | -10.576 | -6.417 | 2.380 | -2.186 | -4.353 | -0.017 | |
4 | 4 | GLN | 0 | 0.027 | 0.026 | 2.491 | -2.055 | 1.498 | 2.510 | -2.225 | -3.838 | -0.020 | |
5 | 5 | GLN | 0 | -0.055 | -0.017 | 4.278 | 3.038 | 3.277 | 0.000 | -0.039 | -0.200 | 0.000 | |
6 | 6 | GLN | 0 | 0.007 | -0.008 | 7.121 | 3.892 | 3.892 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | -0.053 | -0.019 | 6.162 | 1.350 | 1.350 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | 0.001 | 0.001 | 2.588 | 0.501 | 0.693 | 2.449 | -0.789 | -1.853 | 0.005 | |
9 | 9 | GLN | 0 | -0.017 | -0.010 | 6.288 | 1.385 | 1.385 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.947 | -0.948 | 7.408 | -26.187 | -26.187 | 0.000 | 0.000 | 0.000 | 0.000 |