FMODB ID: LLV69
Calculation Name: 1L2Y-A-MD57-81700ps
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 | -24440.91889 |
---|---|
FMO2-HF: Nuclear repulsion | 19838.701131 |
FMO2-HF: Total energy | -4602.217759 |
FMO2-MP2: Total energy | -4615.684754 |
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. |
-108.62 | -102.41 | 15.205 | -9.827 | -11.589 | -0.107 |
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 | 0.003 | 0.011 | 3.897 | 2.690 | 3.793 | -0.013 | -0.484 | -0.606 | 0.000 | |
4 | 4 | GLN | 0 | 0.066 | 0.030 | 6.328 | 2.369 | 2.369 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | -0.013 | 0.010 | 7.266 | -2.165 | -2.165 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.055 | -0.045 | 4.943 | -2.494 | -2.494 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | 0.021 | 0.043 | 4.373 | -2.717 | -2.358 | -0.001 | -0.058 | -0.300 | 0.000 | |
8 | 8 | GLN | 0 | 0.021 | -0.014 | 2.030 | -40.258 | -36.921 | 9.215 | -5.555 | -6.998 | -0.053 | |
9 | 9 | GLN | 0 | -0.028 | -0.039 | 2.046 | -37.059 | -35.824 | 6.004 | -3.651 | -3.588 | -0.054 | |
10 | 10 | GLN | -1 | -0.900 | -0.931 | 4.276 | -28.986 | -28.810 | 0.000 | -0.079 | -0.097 | 0.000 |