FMODB ID: 7JK6K
Calculation Name: 1L2Y-A-MD57-69400ps
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 | -24494.502876 |
---|---|
FMO2-HF: Nuclear repulsion | 19892.38196 |
FMO2-HF: Total energy | -4602.120916 |
FMO2-MP2: Total energy | -4615.570014 |
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. |
-61.552 | -54.453 | 7.528 | -6.31 | -8.315 | -0.047 |
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 | 0.073 | 0.023 | 3.037 | -6.974 | -4.941 | 0.158 | -0.963 | -1.228 | -0.003 | |
4 | 4 | GLN | 0 | 0.045 | 0.015 | 5.748 | 2.447 | 2.447 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | -0.016 | -0.017 | 6.070 | -2.582 | -2.582 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.017 | 0.004 | 4.091 | 0.081 | 0.389 | 0.000 | -0.041 | -0.266 | 0.000 | |
7 | 7 | GLN | 0 | 0.005 | 0.030 | 2.875 | -6.198 | -3.460 | 0.387 | -1.417 | -1.707 | -0.013 | |
8 | 8 | GLN | 0 | -0.069 | -0.054 | 1.963 | -22.813 | -20.116 | 6.884 | -4.994 | -4.587 | -0.027 | |
9 | 9 | GLN | 0 | -0.048 | -0.043 | 3.026 | -1.248 | -1.925 | 0.099 | 1.105 | -0.527 | -0.004 | |
10 | 10 | GLN | -1 | -0.910 | -0.938 | 5.968 | -24.265 | -24.265 | 0.000 | 0.000 | 0.000 | 0.000 |