FMODB ID: Z22MN
Calculation Name: 1L2Y-A-MD55-19100ps
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 | -23700.6941 |
---|---|
FMO2-HF: Nuclear repulsion | 19098.484393 |
FMO2-HF: Total energy | -4602.209708 |
FMO2-MP2: Total energy | -4615.659468 |
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. |
-101.611 | -97.23 | 29.388 | -13.038 | -20.73 | -0.03 |
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 | -0.002 | -0.002 | 3.756 | -0.538 | 1.522 | 0.006 | -0.888 | -1.178 | 0.000 | |
4 | 4 | GLN | 0 | 0.035 | 0.023 | 5.204 | 1.982 | 2.108 | -0.001 | -0.006 | -0.119 | 0.000 | |
5 | 5 | GLN | 0 | -0.034 | -0.016 | 6.283 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.087 | 0.032 | 2.315 | -11.621 | -8.517 | 4.695 | -3.125 | -4.673 | -0.006 | |
7 | 7 | GLN | 0 | 0.007 | 0.023 | 2.003 | -12.757 | -13.813 | 8.721 | -4.061 | -3.604 | -0.026 | |
8 | 8 | GLN | 0 | -0.048 | -0.022 | 1.888 | -4.279 | -9.683 | 12.817 | -1.935 | -5.477 | 0.038 | |
9 | 9 | GLN | 0 | -0.036 | -0.033 | 2.909 | -12.572 | -10.133 | 0.800 | -1.157 | -2.083 | -0.016 | |
10 | 10 | GLN | -1 | -0.921 | -0.948 | 2.306 | -61.776 | -58.664 | 2.350 | -1.866 | -3.596 | -0.020 |