FMODB ID: 1J86Z
Calculation Name: 1L2Y-A-MD58-92300ps
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 | -24324.305311 |
---|---|
FMO2-HF: Nuclear repulsion | 19722.128374 |
FMO2-HF: Total energy | -4602.176937 |
FMO2-MP2: Total energy | -4615.62919 |
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. |
-59.31 | -51.708 | 3.698 | -5.216 | -6.085 | -0.042 |
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 | 0.041 | 0.025 | 3.772 | 12.308 | 14.816 | 0.002 | -1.118 | -1.391 | -0.001 | |
4 | 4 | GLN | 0 | 0.066 | 0.025 | 5.672 | -2.854 | -2.854 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.057 | 0.000 | 7.873 | -0.697 | -0.697 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.068 | -0.032 | 2.339 | -24.553 | -23.123 | 3.543 | -2.383 | -2.591 | -0.032 | |
7 | 7 | GLN | 0 | 0.028 | 0.015 | 3.198 | 1.604 | 2.869 | 0.076 | -0.474 | -0.868 | 0.002 | |
8 | 8 | GLN | 0 | -0.036 | -0.006 | 5.939 | 3.510 | 3.510 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.110 | -0.043 | 7.631 | 2.931 | 2.931 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.909 | -0.941 | 3.192 | -51.559 | -49.160 | 0.077 | -1.241 | -1.235 | -0.011 |