FMODB ID: XVYJ1
Calculation Name: 1L2Y-A-MD49-84400ps
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 | -25428.217577 |
---|---|
FMO2-HF: Nuclear repulsion | 20826.041444 |
FMO2-HF: Total energy | -4602.176133 |
FMO2-MP2: Total energy | -4615.671209 |
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. |
-57.142 | -60.831 | 32.297 | -14.134 | -14.474 | -0.032 |
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 | 0.061 | 0.032 | 1.864 | -1.201 | -2.805 | 11.183 | -4.761 | -4.817 | 0.029 | |
4 | 4 | GLN | 0 | -0.029 | -0.029 | 1.948 | -33.931 | -32.448 | 6.523 | -3.584 | -4.422 | -0.052 | |
5 | 5 | GLN | 0 | -0.023 | -0.028 | 3.850 | 10.838 | 11.323 | 0.000 | -0.098 | -0.387 | 0.000 | |
6 | 6 | GLN | 0 | -0.002 | -0.001 | 5.978 | 4.662 | 4.662 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | -0.015 | 0.015 | 7.029 | 3.707 | 3.707 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | 0.003 | -0.001 | 6.444 | 2.911 | 2.911 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.099 | -0.068 | 1.820 | -21.834 | -25.942 | 14.592 | -5.685 | -4.799 | -0.009 | |
10 | 10 | GLN | -1 | -0.867 | -0.914 | 5.154 | -22.294 | -22.239 | -0.001 | -0.006 | -0.049 | 0.000 |