FMODB ID: P3MVL
Calculation Name: 1L2Y-A-MD49-87800ps
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 | -24959.134916 |
---|---|
FMO2-HF: Nuclear repulsion | 20356.890438 |
FMO2-HF: Total energy | -4602.244478 |
FMO2-MP2: Total energy | -4615.728572 |
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. |
-60.112 | -55.413 | 13.708 | -8.86 | -9.548 | -0.115 |
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 | 0.033 | 0.058 | 3.331 | 3.655 | 5.458 | -0.014 | -0.683 | -1.106 | -0.002 | |
4 | 4 | GLN | 0 | -0.002 | -0.018 | 2.003 | -27.511 | -25.972 | 6.506 | -3.693 | -4.352 | -0.056 | |
5 | 5 | GLN | 0 | 0.001 | -0.011 | 1.895 | -21.279 | -20.096 | 7.217 | -4.476 | -3.924 | -0.057 | |
6 | 6 | GLN | 0 | 0.001 | -0.018 | 5.344 | 3.292 | 3.466 | -0.001 | -0.008 | -0.166 | 0.000 | |
7 | 7 | GLN | 0 | -0.047 | -0.017 | 7.653 | 5.469 | 5.469 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | 0.028 | 0.000 | 9.165 | 0.524 | 0.524 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.074 | -0.030 | 6.045 | -2.095 | -2.095 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.873 | -0.917 | 8.443 | -22.167 | -22.167 | 0.000 | 0.000 | 0.000 | 0.000 |