FMODB ID: 4N6VN
Calculation Name: 1L2Y-A-MD57-46700ps
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 | -23821.081595 |
---|---|
FMO2-HF: Nuclear repulsion | 19218.892759 |
FMO2-HF: Total energy | -4602.188836 |
FMO2-MP2: Total energy | -4615.617125 |
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. |
-46.114 | -40.704 | 0.523 | -2.029 | -3.904 | -0.008 |
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 | 0.061 | 0.013 | 3.314 | -1.368 | 0.642 | 0.056 | -0.898 | -1.167 | -0.001 | |
4 | 4 | GLN | 0 | -0.028 | -0.007 | 5.532 | 6.733 | 6.733 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.025 | -0.011 | 5.713 | -2.497 | -2.497 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.049 | -0.018 | 7.641 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | -0.029 | 0.011 | 3.021 | -1.113 | 1.667 | 0.470 | -1.047 | -2.203 | -0.007 | |
8 | 8 | GLN | 0 | 0.017 | 0.001 | 3.990 | 0.539 | 0.779 | -0.001 | -0.027 | -0.211 | 0.000 | |
9 | 9 | GLN | 0 | 0.005 | -0.014 | 4.227 | -9.619 | -9.525 | -0.001 | -0.037 | -0.057 | 0.000 | |
10 | 10 | GLN | -1 | -0.975 | -0.959 | 4.282 | -39.075 | -38.789 | -0.001 | -0.020 | -0.266 | 0.000 |