FMODB ID: GQYY1
Calculation Name: 1L2Y-A-MD56-52200ps
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 | -23931.789396 |
---|---|
FMO2-HF: Nuclear repulsion | 19329.57238 |
FMO2-HF: Total energy | -4602.217015 |
FMO2-MP2: Total energy | -4615.666055 |
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. |
-44.78 | -37.571 | 2.803 | -3.671 | -6.342 | -0.031 |
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 | 0.038 | 0.018 | 2.420 | -9.220 | -5.015 | 0.800 | -1.873 | -3.132 | -0.015 | |
4 | 4 | GLN | 0 | 0.065 | 0.036 | 2.254 | -4.601 | -1.934 | 2.005 | -1.740 | -2.933 | -0.016 | |
5 | 5 | GLN | 0 | 0.018 | 0.025 | 4.241 | -5.051 | -4.872 | -0.001 | -0.051 | -0.127 | 0.000 | |
6 | 6 | GLN | 0 | -0.094 | -0.065 | 6.021 | 4.891 | 4.891 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | -0.038 | 0.000 | 6.679 | 0.857 | 0.857 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | 0.003 | 0.014 | 6.540 | -1.874 | -1.874 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.016 | -0.018 | 4.490 | 0.160 | 0.318 | -0.001 | -0.007 | -0.150 | 0.000 | |
10 | 10 | GLN | -1 | -0.906 | -0.948 | 5.202 | -29.942 | -29.942 | 0.000 | 0.000 | 0.000 | 0.000 |