FMODB ID: 7JKRK
Calculation Name: 1L2Y-A-MD57-97400ps
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 | -24707.309839 |
---|---|
FMO2-HF: Nuclear repulsion | 20105.04842 |
FMO2-HF: Total energy | -4602.261419 |
FMO2-MP2: Total energy | -4615.711719 |
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. |
-111.297 | -95.44 | 9.058 | -10.328 | -14.588 | -0.105 |
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 | 0.071 | 0.048 | 2.646 | -9.619 | -7.289 | 0.626 | -1.291 | -1.665 | -0.010 | |
4 | 4 | GLN | 0 | -0.020 | -0.026 | 5.357 | 1.856 | 1.985 | -0.001 | -0.002 | -0.126 | 0.000 | |
5 | 5 | GLN | 0 | 0.027 | -0.001 | 5.986 | -2.466 | -2.466 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.043 | -0.029 | 2.440 | -11.814 | -9.360 | 1.132 | -1.282 | -2.304 | -0.011 | |
7 | 7 | GLN | 0 | 0.006 | -0.001 | 3.134 | -1.544 | 0.637 | 0.716 | -1.062 | -1.836 | -0.009 | |
8 | 8 | GLN | 0 | 0.049 | 0.013 | 2.346 | -42.352 | -36.855 | 4.601 | -4.432 | -5.666 | -0.045 | |
9 | 9 | GLN | 0 | -0.061 | -0.008 | 2.539 | -7.582 | -4.370 | 1.985 | -2.255 | -2.942 | -0.030 | |
10 | 10 | GLN | -1 | -0.895 | -0.936 | 5.049 | -37.776 | -37.722 | -0.001 | -0.004 | -0.049 | 0.000 |