FMODB ID: Z2VMN
Calculation Name: 1L2Y-A-MD56-39100ps
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 | -24171.520413 |
---|---|
FMO2-HF: Nuclear repulsion | 19569.315974 |
FMO2-HF: Total energy | -4602.204439 |
FMO2-MP2: Total energy | -4615.675351 |
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. |
-26.365 | -19.83 | 5.431 | -3.969 | -7.996 | -0.026 |
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 | 0.066 | 0.030 | 2.522 | -9.626 | -4.744 | 4.143 | -2.988 | -6.037 | -0.016 | |
4 | 4 | GLN | 0 | -0.046 | -0.008 | 2.055 | 11.842 | 13.386 | 1.288 | -0.948 | -1.884 | -0.010 | |
5 | 5 | GLN | 0 | -0.067 | -0.048 | 4.373 | 0.259 | 0.368 | 0.000 | -0.033 | -0.075 | 0.000 | |
6 | 6 | GLN | 0 | 0.019 | -0.009 | 7.838 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | 0.032 | 0.029 | 10.929 | 1.464 | 1.464 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.051 | -0.019 | 10.621 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.002 | -0.011 | 7.565 | -3.876 | -3.876 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.901 | -0.922 | 8.268 | -26.463 | -26.463 | 0.000 | 0.000 | 0.000 | 0.000 |