FMODB ID: Z2L8N
Calculation Name: 1L2Y-A-MD57-49100ps
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 | -23611.124161 |
---|---|
FMO2-HF: Nuclear repulsion | 19008.945674 |
FMO2-HF: Total energy | -4602.178487 |
FMO2-MP2: Total energy | -4615.590931 |
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. |
-65.634 | -59.509 | 4.619 | -4.292 | -6.451 | -0.036 |
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 | 0.002 | 2.702 | -4.358 | -1.791 | 0.630 | -1.342 | -1.856 | -0.007 | |
4 | 4 | GLN | 0 | 0.006 | 0.012 | 5.138 | 5.358 | 5.470 | -0.001 | -0.004 | -0.106 | 0.000 | |
5 | 5 | GLN | 0 | -0.031 | -0.035 | 8.833 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.032 | 0.028 | 8.310 | 1.083 | 1.083 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | -0.044 | -0.002 | 5.904 | -2.616 | -2.616 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | 0.048 | 0.021 | 4.137 | -7.374 | -7.239 | -0.001 | -0.013 | -0.120 | 0.000 | |
9 | 9 | GLN | 0 | -0.023 | -0.030 | 2.191 | -20.297 | -17.280 | 3.992 | -2.907 | -4.102 | -0.029 | |
10 | 10 | GLN | -1 | -0.895 | -0.932 | 4.306 | -37.373 | -37.079 | -0.001 | -0.026 | -0.267 | 0.000 |