FMODB ID: Q8L5Y
Calculation Name: 1L2Y-A-MD57-78900ps
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 | -23998.294801 |
---|---|
FMO2-HF: Nuclear repulsion | 19395.991797 |
FMO2-HF: Total energy | -4602.303004 |
FMO2-MP2: Total energy | -4615.727259 |
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. |
-74.724 | -63.307 | 6.736 | -7.443 | -10.711 | -0.062 |
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 | -0.038 | -0.010 | 3.616 | -1.435 | 0.069 | 0.008 | -0.778 | -0.734 | 0.000 | |
4 | 4 | GLN | 0 | 0.042 | 0.015 | 6.332 | 0.770 | 0.770 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | -0.001 | -0.028 | 5.201 | -3.696 | -3.696 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.011 | 0.008 | 2.658 | 1.690 | 2.556 | 0.396 | -0.337 | -0.925 | -0.001 | |
7 | 7 | GLN | 0 | 0.011 | 0.025 | 2.821 | -6.861 | -4.600 | 0.711 | -1.097 | -1.876 | -0.014 | |
8 | 8 | GLN | 0 | -0.017 | -0.055 | 2.008 | -40.650 | -33.908 | 5.578 | -5.317 | -7.003 | -0.046 | |
9 | 9 | GLN | 0 | -0.031 | -0.006 | 3.343 | 3.091 | 3.135 | 0.043 | 0.086 | -0.173 | -0.001 | |
10 | 10 | GLN | -1 | -0.870 | -0.907 | 7.208 | -27.633 | -27.633 | 0.000 | 0.000 | 0.000 | 0.000 |