FMODB ID: P34RL
Calculation Name: 1L2Y-A-MD50-69800ps
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 | -22933.775102 |
---|---|
FMO2-HF: Nuclear repulsion | 18331.609716 |
FMO2-HF: Total energy | -4602.165386 |
FMO2-MP2: Total energy | -4615.59977 |
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. |
-53.222 | -54.456 | 20.511 | -6.728 | -12.549 | -0.077 |
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 | 0.030 | 0.034 | 2.938 | -5.254 | -1.465 | 1.629 | -0.108 | -5.311 | -0.008 | |
4 | 4 | GLN | 0 | 0.018 | 0.012 | 1.908 | -13.253 | -15.743 | 8.640 | -2.898 | -3.252 | -0.033 | |
5 | 5 | GLN | 0 | 0.032 | 0.013 | 3.962 | 2.315 | 2.436 | -0.001 | -0.024 | -0.095 | 0.000 | |
6 | 6 | GLN | 0 | 0.051 | 0.037 | 5.217 | -2.389 | -2.389 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | -0.057 | -0.007 | 1.846 | -12.645 | -15.333 | 10.244 | -3.696 | -3.860 | -0.036 | |
8 | 8 | GLN | 0 | -0.016 | -0.043 | 5.828 | 1.969 | 1.969 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.064 | -0.057 | 7.376 | -3.590 | -3.590 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.884 | -0.890 | 4.543 | -20.375 | -20.341 | -0.001 | -0.002 | -0.031 | 0.000 |