FMODB ID: 3NJ7L
Calculation Name: 1L2Y-A-MD56-11800ps
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 | -23504.332005 |
---|---|
FMO2-HF: Nuclear repulsion | 18902.128055 |
FMO2-HF: Total energy | -4602.20395 |
FMO2-MP2: Total energy | -4615.626774 |
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. |
-39.435 | -34.462 | 11.261 | -6.98 | -9.256 | -0.044 |
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 | 0.049 | 0.019 | 3.194 | -7.628 | -5.259 | 0.070 | -1.144 | -1.296 | -0.004 | |
4 | 4 | GLN | 0 | 0.024 | -0.017 | 5.633 | 1.450 | 1.450 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | -0.001 | 0.043 | 2.667 | 7.753 | 8.461 | 0.421 | -0.253 | -0.877 | 0.000 | |
6 | 6 | GLN | 0 | 0.016 | 0.002 | 7.265 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | -0.039 | -0.009 | 5.674 | 3.307 | 3.307 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.066 | -0.059 | 6.675 | -2.127 | -2.127 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.029 | -0.009 | 2.521 | -0.692 | 1.293 | 2.028 | -1.056 | -2.957 | 0.004 | |
10 | 10 | GLN | -1 | -0.844 | -0.899 | 1.917 | -41.414 | -41.503 | 8.742 | -4.527 | -4.126 | -0.044 |