FMODB ID: 9YRN2
Calculation Name: 1L2Y-A-MD57-61600ps
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 | -24792.723264 |
---|---|
FMO2-HF: Nuclear repulsion | 20190.477599 |
FMO2-HF: Total energy | -4602.245665 |
FMO2-MP2: Total energy | -4615.693224 |
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. |
-137.092 | -127.834 | 19.701 | -11.472 | -17.487 | -0.13 |
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 | 0.019 | 0.009 | 3.046 | -6.655 | -4.218 | 0.136 | -1.203 | -1.370 | -0.005 | |
4 | 4 | GLN | 0 | -0.020 | -0.035 | 5.650 | 3.663 | 3.663 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.019 | -0.013 | 5.221 | -2.575 | -2.575 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.021 | 0.022 | 2.633 | -3.122 | -1.682 | 0.994 | -0.597 | -1.838 | 0.005 | |
7 | 7 | GLN | 0 | 0.000 | 0.030 | 2.958 | -3.218 | -0.894 | 1.501 | -1.275 | -2.549 | -0.016 | |
8 | 8 | GLN | 0 | 0.055 | 0.006 | 2.280 | -45.528 | -40.047 | 7.845 | -5.302 | -8.024 | -0.051 | |
9 | 9 | GLN | 0 | -0.074 | -0.031 | 3.010 | 0.103 | -0.577 | 0.063 | 0.840 | -0.223 | 0.000 | |
10 | 10 | GLN | -1 | -0.834 | -0.913 | 1.848 | -79.760 | -81.504 | 9.162 | -3.935 | -3.483 | -0.063 |