FMODB ID: V2NJ1
Calculation Name: 1L2Y-A-MD57-44400ps
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 | -24249.587871 |
---|---|
FMO2-HF: Nuclear repulsion | 19647.331268 |
FMO2-HF: Total energy | -4602.256603 |
FMO2-MP2: Total energy | -4615.696125 |
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. |
-101.648 | -95.116 | 15.296 | -10.15 | -11.68 | -0.113 |
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 | 0.137 | 0.073 | 2.756 | -12.211 | -9.185 | 0.383 | -1.478 | -1.932 | -0.006 | |
4 | 4 | GLN | 0 | -0.026 | 0.014 | 5.615 | 5.477 | 5.477 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.013 | -0.021 | 6.625 | -2.191 | -2.191 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.023 | -0.013 | 8.554 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | -0.044 | -0.002 | 2.441 | -9.016 | -6.922 | 0.971 | -1.203 | -1.862 | -0.013 | |
8 | 8 | GLN | 0 | 0.024 | -0.005 | 3.369 | 2.124 | 2.611 | 0.003 | -0.114 | -0.376 | 0.000 | |
9 | 9 | GLN | 0 | -0.080 | -0.036 | 1.796 | -53.299 | -52.091 | 13.897 | -8.045 | -7.060 | -0.092 | |
10 | 10 | GLN | -1 | -0.869 | -0.933 | 3.139 | -32.919 | -33.202 | 0.042 | 0.690 | -0.450 | -0.002 |