FMODB ID: Q8VVY
Calculation Name: 1L2Y-A-MD56-8900ps
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 | -23317.240431 |
---|---|
FMO2-HF: Nuclear repulsion | 18715.043125 |
FMO2-HF: Total energy | -4602.197306 |
FMO2-MP2: Total energy | -4615.628099 |
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. |
-65.899 | -55.926 | 11.841 | -8.203 | -13.61 | -0.078 |
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 | 0.090 | 0.042 | 3.070 | -5.879 | -2.980 | 0.096 | -1.487 | -1.508 | -0.007 | |
4 | 4 | GLN | 0 | -0.010 | 0.001 | 5.641 | 1.534 | 1.534 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.022 | 0.016 | 2.220 | -3.640 | -1.179 | 3.624 | -2.452 | -3.633 | -0.023 | |
6 | 6 | GLN | 0 | 0.025 | 0.019 | 2.038 | -14.185 | -14.066 | 5.137 | -2.535 | -2.721 | -0.036 | |
7 | 7 | GLN | 0 | -0.012 | -0.012 | 2.566 | -1.684 | -0.099 | 1.262 | -0.950 | -1.896 | -0.002 | |
8 | 8 | GLN | 0 | -0.010 | -0.014 | 2.743 | -10.411 | -7.948 | 1.702 | -0.754 | -3.411 | -0.010 | |
9 | 9 | GLN | 0 | -0.026 | -0.015 | 3.587 | 4.119 | 4.565 | 0.020 | -0.025 | -0.441 | 0.000 | |
10 | 10 | GLN | -1 | -0.915 | -0.941 | 5.644 | -35.753 | -35.753 | 0.000 | 0.000 | 0.000 | 0.000 |