FMODB ID: N3LLQ
Calculation Name: 1L2Y-A-MD57-78000ps
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 | -23789.86449 |
---|---|
FMO2-HF: Nuclear repulsion | 19187.564086 |
FMO2-HF: Total energy | -4602.300404 |
FMO2-MP2: Total energy | -4615.727322 |
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. |
-94.699 | -87.222 | 16.448 | -9.927 | -13.999 | -0.089 |
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 | 0.012 | 3.829 | 0.605 | 1.962 | -0.020 | -0.634 | -0.702 | 0.002 | |
4 | 4 | GLN | 0 | -0.008 | 0.001 | 5.945 | 4.699 | 4.699 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.037 | 0.001 | 5.551 | -4.707 | -4.707 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.013 | -0.003 | 2.518 | -11.308 | -8.989 | 1.007 | -1.072 | -2.255 | -0.012 | |
7 | 7 | GLN | 0 | 0.042 | 0.050 | 3.261 | -4.918 | -3.295 | 0.269 | -0.608 | -1.284 | -0.005 | |
8 | 8 | GLN | 0 | 0.001 | -0.015 | 1.922 | -51.717 | -49.529 | 15.148 | -7.802 | -9.534 | -0.074 | |
9 | 9 | GLN | 0 | -0.023 | -0.014 | 3.363 | 1.106 | 1.096 | 0.044 | 0.189 | -0.224 | 0.000 | |
10 | 10 | GLN | -1 | -0.878 | -0.914 | 6.687 | -28.459 | -28.459 | 0.000 | 0.000 | 0.000 | 0.000 |