FMODB ID: PK143
Calculation Name: 1L2Y-A-MD54-30800ps
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 | -24471.360324 |
---|---|
FMO2-HF: Nuclear repulsion | 19869.081323 |
FMO2-HF: Total energy | -4602.279002 |
FMO2-MP2: Total energy | -4615.722684 |
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. |
-75.797 | -69.902 | 6.698 | -5.525 | -7.068 | -0.07 |
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 | 0.068 | 0.068 | 3.730 | 1.254 | 3.008 | -0.030 | -0.620 | -1.103 | -0.001 | |
4 | 4 | GLN | 0 | 0.000 | -0.006 | 5.005 | 5.866 | 5.866 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | -0.033 | -0.015 | 8.343 | 0.733 | 0.733 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.013 | 0.019 | 10.366 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | -0.066 | -0.059 | 4.669 | 2.352 | 2.485 | -0.001 | -0.002 | -0.129 | 0.000 | |
8 | 8 | GLN | 0 | 0.008 | 0.009 | 6.587 | -3.124 | -3.124 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | 0.031 | 0.022 | 4.025 | 1.285 | 1.824 | 0.007 | -0.082 | -0.465 | 0.000 | |
10 | 10 | GLN | -1 | -0.872 | -0.939 | 2.019 | -83.918 | -80.449 | 6.722 | -4.821 | -5.371 | -0.069 |