FMODB ID: LLVJ9
Calculation Name: 1L2Y-A-MD57-65700ps
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 | -24941.324267 |
---|---|
FMO2-HF: Nuclear repulsion | 20339.06082 |
FMO2-HF: Total energy | -4602.263447 |
FMO2-MP2: Total energy | -4615.736449 |
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. |
-102.671 | -95.727 | 18.318 | -12.238 | -13.025 | -0.134 |
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 | 0.097 | 0.023 | 2.733 | -2.003 | 1.410 | 1.200 | -1.634 | -2.978 | -0.006 | |
4 | 4 | GLN | 0 | -0.011 | 0.018 | 3.934 | 6.798 | 6.972 | 0.001 | -0.009 | -0.165 | 0.000 | |
5 | 5 | GLN | 0 | -0.014 | -0.026 | 6.260 | -2.915 | -2.915 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.013 | 0.008 | 1.863 | -13.104 | -16.281 | 8.391 | -2.551 | -2.663 | -0.030 | |
7 | 7 | GLN | 0 | 0.028 | 0.021 | 3.968 | 5.265 | 5.696 | 0.001 | -0.058 | -0.375 | 0.000 | |
8 | 8 | GLN | 0 | 0.008 | 0.000 | 2.388 | -21.700 | -17.513 | 1.112 | -2.263 | -3.037 | -0.016 | |
9 | 9 | GLN | 0 | -0.058 | -0.057 | 1.861 | -47.367 | -45.747 | 7.614 | -5.594 | -3.640 | -0.081 | |
10 | 10 | GLN | -1 | -0.856 | -0.898 | 4.392 | -27.645 | -27.349 | -0.001 | -0.129 | -0.167 | -0.001 |