FMODB ID: N335Q
Calculation Name: 1L2Y-A-MD55-16000ps
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 | -23712.843809 |
---|---|
FMO2-HF: Nuclear repulsion | 19110.620493 |
FMO2-HF: Total energy | -4602.223317 |
FMO2-MP2: Total energy | -4615.660596 |
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. |
-44.04 | -38.594 | 0.536 | -2.446 | -3.535 | -0.017 |
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 | 0.112 | 0.030 | 2.732 | -8.015 | -4.802 | 0.472 | -1.708 | -1.977 | -0.014 | |
4 | 4 | GLN | 0 | 0.012 | 0.008 | 3.977 | 1.842 | 2.138 | -0.001 | -0.019 | -0.276 | 0.000 | |
5 | 5 | GLN | 0 | -0.007 | 0.002 | 4.038 | -5.701 | -5.472 | -0.001 | -0.048 | -0.180 | 0.000 | |
6 | 6 | GLN | 0 | -0.069 | -0.018 | 3.519 | -1.768 | -0.588 | 0.066 | -0.437 | -0.809 | -0.003 | |
7 | 7 | GLN | 0 | 0.048 | 0.016 | 6.626 | 2.505 | 2.505 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.086 | -0.021 | 9.208 | 1.141 | 1.141 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | 0.029 | 0.006 | 8.990 | -3.022 | -3.022 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.974 | -0.981 | 4.040 | -31.022 | -30.494 | 0.000 | -0.234 | -0.293 | 0.000 |