FMODB ID: P9VG2
Calculation Name: 1L2Y-A-MD51-65600ps
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 | -23227.662897 |
---|---|
FMO2-HF: Nuclear repulsion | 18625.506167 |
FMO2-HF: Total energy | -4602.15673 |
FMO2-MP2: Total energy | -4615.573277 |
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. |
-44.649 | -38.619 | 5.856 | -4.086 | -7.799 | 0.013 |
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 | 0.021 | 2.184 | -3.853 | 1.677 | 5.844 | -3.923 | -7.450 | 0.012 | |
4 | 4 | GLN | 0 | 0.058 | 0.018 | 3.966 | -2.300 | -2.125 | 0.015 | -0.134 | -0.056 | 0.001 | |
5 | 5 | GLN | 0 | -0.026 | 0.010 | 4.485 | 4.614 | 4.722 | -0.001 | -0.004 | -0.103 | 0.000 | |
6 | 6 | GLN | 0 | 0.028 | -0.002 | 6.578 | -4.195 | -4.195 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | -0.033 | -0.037 | 6.821 | -1.475 | -1.475 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.013 | 0.002 | 4.683 | -1.658 | -1.588 | -0.001 | -0.005 | -0.063 | 0.000 | |
9 | 9 | GLN | 0 | -0.026 | -0.025 | 5.101 | 0.782 | 0.782 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.952 | -0.956 | 4.386 | -36.564 | -36.417 | -0.001 | -0.020 | -0.127 | 0.000 |