FMODB ID: PLVY9
Calculation Name: 1L2Y-A-MD49-85700ps
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 | -25274.23912 |
---|---|
FMO2-HF: Nuclear repulsion | 20672.00622 |
FMO2-HF: Total energy | -4602.2329 |
FMO2-MP2: Total energy | -4615.704637 |
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. |
-76.869 | -70.445 | 15.997 | -10.192 | -12.23 | -0.064 |
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 | 0.087 | 0.078 | 1.949 | -6.731 | -4.877 | 6.168 | -3.490 | -4.533 | 0.019 | |
4 | 4 | GLN | 0 | 0.022 | 0.024 | 2.966 | -7.168 | -5.448 | 0.160 | -0.604 | -1.276 | -0.004 | |
5 | 5 | GLN | 0 | -0.068 | -0.038 | 2.153 | -24.403 | -21.733 | 2.976 | -2.869 | -2.777 | -0.039 | |
6 | 6 | GLN | 0 | 0.081 | 0.033 | 4.870 | -2.072 | -1.975 | -0.001 | -0.020 | -0.076 | 0.000 | |
7 | 7 | GLN | 0 | -0.085 | -0.052 | 7.487 | 5.848 | 5.848 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | 0.006 | 0.017 | 6.926 | 0.986 | 0.986 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.071 | -0.051 | 1.889 | -20.019 | -19.936 | 6.694 | -3.209 | -3.568 | -0.040 | |
10 | 10 | GLN | -1 | -0.920 | -0.941 | 6.040 | -23.310 | -23.310 | 0.000 | 0.000 | 0.000 | 0.000 |