FMODB ID: 8J8MY
Calculation Name: 1L2Y-A-MD54-70100ps
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 | -24272.91772 |
---|---|
FMO2-HF: Nuclear repulsion | 19670.774743 |
FMO2-HF: Total energy | -4602.142976 |
FMO2-MP2: Total energy | -4615.586309 |
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. |
-49.203 | -43.005 | 12.005 | -7.789 | -10.413 | -0.05 |
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 | 0.025 | 0.023 | 3.711 | 6.854 | 9.342 | -0.006 | -1.188 | -1.294 | -0.003 | |
4 | 4 | GLN | 0 | -0.050 | -0.015 | 2.516 | 8.134 | 10.955 | 1.780 | -1.376 | -3.225 | 0.000 | |
5 | 5 | GLN | 0 | 0.075 | 0.030 | 4.829 | -2.846 | -2.852 | -0.001 | -0.008 | 0.016 | 0.000 | |
6 | 6 | GLN | 0 | 0.100 | 0.051 | 5.787 | 1.479 | 1.479 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | -0.064 | -0.042 | 1.924 | -43.863 | -42.968 | 10.232 | -5.217 | -5.910 | -0.047 | |
8 | 8 | GLN | 0 | -0.065 | -0.044 | 6.165 | 2.201 | 2.201 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.059 | -0.012 | 8.003 | 2.637 | 2.637 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.945 | -0.951 | 5.203 | -23.799 | -23.799 | 0.000 | 0.000 | 0.000 | 0.000 |