FMODB ID: YQ1J2
Calculation Name: 1L2Y-A-MD57-44500ps
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 | -24519.120251 |
---|---|
FMO2-HF: Nuclear repulsion | 19916.880405 |
FMO2-HF: Total energy | -4602.239846 |
FMO2-MP2: Total energy | -4615.685889 |
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. |
-78.179 | -67.852 | 4.719 | -5.426 | -9.62 | -0.047 |
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 | 0.076 | 0.038 | 2.700 | -6.852 | -3.965 | 0.519 | -1.370 | -2.035 | -0.011 | |
4 | 4 | GLN | 0 | -0.016 | 0.016 | 5.306 | 6.365 | 6.517 | -0.001 | -0.004 | -0.147 | 0.000 | |
5 | 5 | GLN | 0 | -0.052 | -0.036 | 6.505 | -3.007 | -3.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.030 | 0.015 | 7.030 | -0.717 | -0.717 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | -0.071 | -0.031 | 2.387 | -5.300 | -3.378 | 1.130 | -1.058 | -1.994 | -0.002 | |
8 | 8 | GLN | 0 | 0.084 | 0.022 | 3.305 | 1.097 | 1.818 | 0.022 | -0.217 | -0.526 | -0.001 | |
9 | 9 | GLN | 0 | -0.033 | -0.039 | 2.159 | -29.012 | -25.773 | 2.473 | -2.576 | -3.137 | -0.025 | |
10 | 10 | GLN | -1 | -0.964 | -0.956 | 2.493 | -40.753 | -39.347 | 0.576 | -0.201 | -1.781 | -0.008 |