FMODB ID: KRVG3
Calculation Name: 1L2Y-A-MD57-68800ps
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 | -24518.2121 |
---|---|
FMO2-HF: Nuclear repulsion | 19915.940598 |
FMO2-HF: Total energy | -4602.271502 |
FMO2-MP2: Total energy | -4615.695118 |
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. |
-86.284 | -76.511 | 9.553 | -8.801 | -10.525 | -0.091 |
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 | -0.007 | -0.022 | 3.520 | -0.697 | 1.230 | 0.020 | -0.955 | -0.992 | -0.002 | |
4 | 4 | GLN | 0 | 0.012 | 0.015 | 5.902 | 3.975 | 3.975 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.012 | -0.006 | 6.078 | -2.672 | -2.672 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.026 | -0.013 | 3.086 | -3.568 | -2.619 | 0.062 | -0.268 | -0.743 | -0.001 | |
7 | 7 | GLN | 0 | 0.026 | 0.047 | 2.611 | -6.995 | -4.563 | 1.179 | -1.616 | -1.994 | -0.019 | |
8 | 8 | GLN | 0 | 0.050 | -0.009 | 2.177 | -45.347 | -40.932 | 8.291 | -5.959 | -6.748 | -0.069 | |
9 | 9 | GLN | 0 | -0.053 | -0.024 | 3.668 | -1.379 | -1.329 | 0.001 | -0.003 | -0.048 | 0.000 | |
10 | 10 | GLN | -1 | -0.880 | -0.924 | 6.830 | -29.601 | -29.601 | 0.000 | 0.000 | 0.000 | 0.000 |