FMODB ID: MMLVZ
Calculation Name: 1L2Y-A-MD57-67500ps
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 | -24783.539483 |
---|---|
FMO2-HF: Nuclear repulsion | 20181.286196 |
FMO2-HF: Total energy | -4602.253287 |
FMO2-MP2: Total energy | -4615.70691 |
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. |
-90.445 | -75.636 | 9.343 | -10.569 | -13.584 | -0.095 |
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 | 0.045 | 0.008 | 3.097 | -1.626 | 1.012 | 0.160 | -1.150 | -1.648 | -0.004 | |
4 | 4 | GLN | 0 | 0.075 | 0.055 | 4.917 | 1.305 | 1.430 | -0.001 | -0.006 | -0.117 | 0.000 | |
5 | 5 | GLN | 0 | -0.015 | -0.031 | 5.933 | -2.538 | -2.538 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.059 | -0.008 | 2.733 | -6.508 | -5.378 | 0.322 | -0.420 | -1.032 | 0.002 | |
7 | 7 | GLN | 0 | 0.057 | 0.042 | 2.781 | -2.975 | -0.274 | 0.824 | -1.547 | -1.979 | -0.016 | |
8 | 8 | GLN | 0 | 0.001 | -0.036 | 2.379 | -49.202 | -40.933 | 8.035 | -7.540 | -8.764 | -0.077 | |
9 | 9 | GLN | 0 | -0.100 | -0.070 | 3.407 | -2.940 | -2.994 | 0.003 | 0.094 | -0.044 | 0.000 | |
10 | 10 | GLN | -1 | -0.859 | -0.896 | 6.637 | -25.961 | -25.961 | 0.000 | 0.000 | 0.000 | 0.000 |