FMODB ID: LLV39
Calculation Name: 1L2Y-A-MD57-87700ps
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 | -24126.351067 |
---|---|
FMO2-HF: Nuclear repulsion | 19524.137225 |
FMO2-HF: Total energy | -4602.213842 |
FMO2-MP2: Total energy | -4615.668351 |
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. |
-108.345 | -104.043 | 26.406 | -12.715 | -17.992 | -0.127 |
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 | 0.077 | 0.036 | 2.760 | -6.845 | -4.670 | 1.639 | -1.353 | -2.462 | -0.008 | |
4 | 4 | GLN | 0 | 0.015 | 0.014 | 4.397 | 4.890 | 5.063 | -0.001 | -0.004 | -0.167 | 0.000 | |
5 | 5 | GLN | 0 | 0.023 | -0.004 | 5.884 | -4.115 | -4.115 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.024 | -0.016 | 1.965 | -12.148 | -14.997 | 8.690 | -2.164 | -3.676 | -0.017 | |
7 | 7 | GLN | 0 | -0.021 | 0.004 | 2.729 | -2.280 | 0.096 | 1.405 | -1.288 | -2.493 | -0.015 | |
8 | 8 | GLN | 0 | -0.009 | -0.012 | 1.901 | -61.721 | -59.795 | 14.639 | -7.765 | -8.799 | -0.086 | |
9 | 9 | GLN | 0 | -0.018 | -0.031 | 3.249 | 2.975 | 3.476 | 0.034 | -0.141 | -0.395 | -0.001 | |
10 | 10 | GLN | -1 | -0.892 | -0.914 | 6.438 | -29.101 | -29.101 | 0.000 | 0.000 | 0.000 | 0.000 |