FMODB ID: 8JJNY
Calculation Name: 1L2Y-A-MD54-92100ps
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 | -24224.164583 |
---|---|
FMO2-HF: Nuclear repulsion | 19622.029671 |
FMO2-HF: Total energy | -4602.134912 |
FMO2-MP2: Total energy | -4615.595212 |
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. |
-43.389 | -44.925 | 20.551 | -7.686 | -11.329 | 0.042 |
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 | -0.024 | -0.003 | 1.849 | -1.643 | -4.730 | 12.997 | -4.447 | -5.464 | 0.029 | |
4 | 4 | GLN | 0 | 0.067 | 0.014 | 1.947 | -4.819 | -5.970 | 7.420 | -2.052 | -4.217 | 0.022 | |
5 | 5 | GLN | 0 | -0.052 | -0.016 | 2.768 | -18.143 | -15.792 | 0.133 | -1.102 | -1.382 | -0.008 | |
6 | 6 | GLN | 0 | -0.030 | 0.004 | 3.956 | 6.601 | 6.952 | 0.001 | -0.085 | -0.266 | -0.001 | |
7 | 7 | GLN | 0 | 0.051 | 0.018 | 7.575 | -1.610 | -1.610 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.025 | -0.026 | 10.220 | -1.036 | -1.036 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.061 | -0.040 | 8.884 | 0.571 | 0.571 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.969 | -0.949 | 6.834 | -23.310 | -23.310 | 0.000 | 0.000 | 0.000 | 0.000 |