FMODB ID: P8M9Y
Calculation Name: 1L2Y-A-MD52-10100ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-09
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 | -21903.442422 |
---|---|
FMO2-HF: Nuclear repulsion | 17301.285108 |
FMO2-HF: Total energy | -4602.157315 |
FMO2-MP2: Total energy | -4615.567896 |
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. |
-26.237 | -18.453 | 3.045 | -4.379 | -6.452 | -0.037 |
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 | 0.025 | 0.030 | 2.198 | 6.292 | 9.357 | 1.076 | -1.776 | -2.366 | -0.009 | |
4 | 4 | GLN | 0 | -0.003 | -0.006 | 2.434 | -20.790 | -16.324 | 1.948 | -2.621 | -3.794 | -0.028 | |
5 | 5 | GLN | 0 | -0.009 | 0.000 | 3.735 | 3.242 | 3.404 | 0.022 | 0.018 | -0.202 | 0.000 | |
6 | 6 | GLN | 0 | 0.041 | 0.011 | 6.130 | -1.010 | -1.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | 0.013 | 0.019 | 5.069 | 0.192 | 0.283 | -0.001 | 0.000 | -0.090 | 0.000 | |
8 | 8 | GLN | 0 | -0.056 | -0.043 | 9.242 | 0.956 | 0.956 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.058 | -0.030 | 11.106 | 1.141 | 1.141 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.894 | -0.928 | 13.517 | -16.260 | -16.260 | 0.000 | 0.000 | 0.000 | 0.000 |