FMODB ID: YQVY2
Calculation Name: 1L2Y-A-MD56-6500ps
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 | -23269.74252 |
---|---|
FMO2-HF: Nuclear repulsion | 18667.55247 |
FMO2-HF: Total energy | -4602.19005 |
FMO2-MP2: Total energy | -4615.608916 |
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. |
-107.713 | -96.748 | 17.723 | -10.735 | -17.952 | -0.098 |
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 | 0.080 | 0.045 | 3.185 | -2.619 | -1.005 | 0.098 | -0.621 | -1.091 | -0.001 | |
4 | 4 | GLN | 0 | -0.020 | -0.016 | 5.524 | 2.060 | 2.060 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.016 | 0.024 | 2.392 | -16.129 | -13.253 | 2.247 | -2.277 | -2.846 | -0.026 | |
6 | 6 | GLN | 0 | -0.007 | -0.009 | 2.257 | -19.395 | -18.301 | 5.257 | -2.452 | -3.899 | -0.031 | |
7 | 7 | GLN | 0 | 0.012 | -0.004 | 2.423 | -4.474 | -2.593 | 4.788 | -2.495 | -4.174 | -0.006 | |
8 | 8 | GLN | 0 | -0.004 | -0.016 | 2.048 | -40.752 | -37.461 | 5.325 | -2.783 | -5.832 | -0.034 | |
9 | 9 | GLN | 0 | -0.018 | -0.003 | 4.257 | 4.612 | 4.821 | 0.008 | -0.107 | -0.110 | 0.000 | |
10 | 10 | GLN | -1 | -0.940 | -0.954 | 7.057 | -31.016 | -31.016 | 0.000 | 0.000 | 0.000 | 0.000 |