FMODB ID: KRV63
Calculation Name: 1L2Y-A-MD57-96800ps
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 | -23950.612994 |
---|---|
FMO2-HF: Nuclear repulsion | 19348.345961 |
FMO2-HF: Total energy | -4602.267033 |
FMO2-MP2: Total energy | -4615.711811 |
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. |
-111.369 | -101.459 | 13.759 | -10.348 | -13.319 | -0.11 |
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 | 0.034 | 0.010 | 2.975 | -2.700 | 0.244 | 0.375 | -1.466 | -1.853 | -0.007 | |
4 | 4 | GLN | 0 | 0.003 | 0.006 | 5.191 | 2.859 | 2.996 | -0.001 | -0.003 | -0.133 | 0.000 | |
5 | 5 | GLN | 0 | 0.032 | 0.003 | 5.580 | -5.345 | -5.345 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.025 | -0.008 | 2.273 | 0.577 | 0.466 | 2.487 | -0.867 | -1.509 | 0.002 | |
7 | 7 | GLN | 0 | 0.040 | 0.034 | 2.210 | -3.388 | -3.768 | 3.210 | -0.339 | -2.491 | -0.030 | |
8 | 8 | GLN | 0 | 0.014 | -0.010 | 2.897 | -15.096 | -11.433 | 0.753 | -1.778 | -2.637 | -0.004 | |
9 | 9 | GLN | 0 | -0.060 | -0.032 | 1.974 | -24.766 | -23.798 | 6.661 | -4.263 | -3.366 | -0.052 | |
10 | 10 | GLN | -1 | -0.887 | -0.926 | 2.748 | -63.510 | -60.821 | 0.274 | -1.632 | -1.330 | -0.019 |