FMODB ID: PZ5YN
Calculation Name: 1L2Y-A-MD51-65100ps
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 | -23251.226512 |
---|---|
FMO2-HF: Nuclear repulsion | 18649.044673 |
FMO2-HF: Total energy | -4602.18184 |
FMO2-MP2: Total energy | -4615.599227 |
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. |
-92.139 | -101.445 | 42.498 | -16.331 | -16.86 | -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 | -0.024 | 0.002 | 1.744 | -2.498 | -6.631 | 15.628 | -5.423 | -6.071 | 0.039 | |
4 | 4 | GLN | 0 | 0.024 | 0.010 | 3.003 | -8.068 | -7.010 | 0.225 | -0.601 | -0.682 | -0.006 | |
5 | 5 | GLN | 0 | -0.068 | -0.050 | 5.599 | 2.142 | 2.142 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.064 | 0.029 | 4.343 | -2.861 | -2.742 | -0.001 | -0.012 | -0.105 | 0.000 | |
7 | 7 | GLN | 0 | -0.019 | 0.021 | 3.862 | -0.195 | 0.837 | 0.005 | -0.560 | -0.477 | -0.001 | |
8 | 8 | GLN | 0 | 0.008 | -0.005 | 1.699 | -24.008 | -30.368 | 17.137 | -6.555 | -4.222 | -0.058 | |
9 | 9 | GLN | 0 | -0.037 | -0.030 | 2.036 | 3.028 | -0.145 | 9.117 | -2.076 | -3.868 | 0.001 | |
10 | 10 | GLN | -1 | -0.905 | -0.938 | 2.794 | -59.679 | -57.528 | 0.387 | -1.104 | -1.435 | -0.011 |