FMODB ID: XRVY8
Calculation Name: 1L2Y-A-MD50-91000ps
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 | -22529.827084 |
---|---|
FMO2-HF: Nuclear repulsion | 17927.631531 |
FMO2-HF: Total energy | -4602.195552 |
FMO2-MP2: Total energy | -4615.605456 |
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. |
-42.475 | -44.594 | 22.421 | -10.12 | -10.186 | 0.021 |
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 | -0.022 | 0.004 | 3.378 | -2.135 | 0.524 | 0.001 | -1.242 | -1.419 | -0.007 | |
4 | 4 | GLN | 0 | 0.051 | 0.018 | 3.906 | 2.593 | 2.915 | -0.001 | -0.033 | -0.288 | 0.000 | |
5 | 5 | GLN | 0 | -0.103 | -0.033 | 2.492 | -16.356 | -13.281 | 2.833 | -2.787 | -3.122 | 0.007 | |
6 | 6 | GLN | 0 | -0.032 | -0.039 | 1.719 | -2.411 | -11.736 | 19.478 | -5.623 | -4.531 | 0.023 | |
7 | 7 | GLN | 0 | 0.038 | 0.026 | 3.336 | -1.206 | -0.056 | 0.110 | -0.435 | -0.826 | -0.002 | |
8 | 8 | GLN | 0 | 0.023 | 0.002 | 5.491 | -1.548 | -1.548 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.101 | -0.077 | 7.152 | 2.174 | 2.174 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.873 | -0.898 | 7.465 | -23.586 | -23.586 | 0.000 | 0.000 | 0.000 | 0.000 |