FMODB ID: 9YNZ2
Calculation Name: 1L2Y-A-MD54-65600ps
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 | -24605.187849 |
---|---|
FMO2-HF: Nuclear repulsion | 20002.988391 |
FMO2-HF: Total energy | -4602.199458 |
FMO2-MP2: Total energy | -4615.659982 |
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. |
-67.271 | -67.249 | 26.941 | -12.205 | -14.755 | -0.114 |
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 | 0.100 | 0.069 | 2.561 | 0.278 | 4.938 | 0.772 | -2.079 | -3.352 | -0.012 | |
4 | 4 | GLN | 0 | 0.053 | 0.011 | 1.869 | -25.886 | -27.119 | 8.950 | -3.848 | -3.869 | -0.057 | |
5 | 5 | GLN | 0 | 0.027 | 0.039 | 1.697 | -18.618 | -25.362 | 15.543 | -4.770 | -4.029 | -0.031 | |
6 | 6 | GLN | 0 | 0.008 | -0.015 | 3.698 | 1.438 | 1.537 | 0.007 | 0.092 | -0.197 | 0.000 | |
7 | 7 | GLN | 0 | 0.055 | 0.014 | 6.247 | 1.322 | 1.322 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.102 | -0.049 | 2.593 | -6.982 | -3.877 | 1.670 | -1.581 | -3.194 | -0.014 | |
9 | 9 | GLN | 0 | -0.045 | -0.043 | 4.434 | 2.399 | 2.534 | -0.001 | -0.019 | -0.114 | 0.000 | |
10 | 10 | GLN | -1 | -0.933 | -0.913 | 7.592 | -21.222 | -21.222 | 0.000 | 0.000 | 0.000 | 0.000 |