FMODB ID: LLVR9
Calculation Name: 1L2Y-A-MD57-79700ps
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 | -24264.722325 |
---|---|
FMO2-HF: Nuclear repulsion | 19662.441872 |
FMO2-HF: Total energy | -4602.280454 |
FMO2-MP2: Total energy | -4615.713555 |
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. |
-98.19 | -89.628 | 17.483 | -10.772 | -15.269 | -0.108 |
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 | 0.011 | 0.006 | 3.348 | -5.536 | -2.865 | 0.005 | -1.362 | -1.314 | -0.002 | |
4 | 4 | GLN | 0 | 0.046 | 0.035 | 5.998 | 2.639 | 2.639 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.019 | -0.006 | 5.109 | -6.329 | -6.225 | -0.001 | -0.002 | -0.100 | 0.000 | |
6 | 6 | GLN | 0 | 0.013 | 0.027 | 2.553 | -1.911 | -0.971 | 1.188 | -0.642 | -1.485 | -0.001 | |
7 | 7 | GLN | 0 | 0.021 | 0.001 | 1.901 | -17.134 | -18.731 | 8.691 | -2.875 | -4.217 | -0.055 | |
8 | 8 | GLN | 0 | 0.004 | -0.004 | 2.388 | -41.889 | -35.721 | 7.585 | -5.754 | -7.999 | -0.051 | |
9 | 9 | GLN | 0 | -0.007 | -0.013 | 4.074 | 0.378 | 0.654 | 0.015 | -0.137 | -0.154 | 0.001 | |
10 | 10 | GLN | -1 | -0.886 | -0.920 | 7.824 | -28.408 | -28.408 | 0.000 | 0.000 | 0.000 | 0.000 |