FMODB ID: JM729
Calculation Name: 1L2Y-A-MD58-91900ps
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 | -24262.880467 |
---|---|
FMO2-HF: Nuclear repulsion | 19660.759146 |
FMO2-HF: Total energy | -4602.121322 |
FMO2-MP2: Total energy | -4615.599876 |
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. |
-35.514 | -27.739 | 1.741 | -4.367 | -5.149 | -0.033 |
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 | 0.074 | 0.057 | 3.902 | 3.832 | 7.421 | -0.021 | -1.956 | -1.612 | -0.008 | |
4 | 4 | GLN | 0 | 0.039 | 0.016 | 5.011 | -2.025 | -1.918 | -0.001 | -0.001 | -0.105 | 0.000 | |
5 | 5 | GLN | 0 | 0.074 | 0.029 | 7.123 | -0.664 | -0.664 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.008 | -0.011 | 2.358 | -14.915 | -12.511 | 1.675 | -1.673 | -2.406 | -0.019 | |
7 | 7 | GLN | 0 | -0.052 | -0.035 | 3.204 | -3.332 | -1.913 | 0.089 | -0.704 | -0.804 | -0.006 | |
8 | 8 | GLN | 0 | -0.002 | -0.008 | 4.147 | 2.347 | 2.440 | 0.000 | -0.016 | -0.077 | 0.000 | |
9 | 9 | GLN | 0 | -0.092 | -0.057 | 3.900 | 5.333 | 5.496 | -0.001 | -0.017 | -0.145 | 0.000 | |
10 | 10 | GLN | -1 | -0.946 | -0.930 | 5.968 | -26.090 | -26.090 | 0.000 | 0.000 | 0.000 | 0.000 |