FMODB ID: R1LL8
Calculation Name: 1L2Y-A-MD57-77000ps
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 | -24659.081499 |
---|---|
FMO2-HF: Nuclear repulsion | 20056.77133 |
FMO2-HF: Total energy | -4602.310169 |
FMO2-MP2: Total energy | -4615.741303 |
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. |
-90.857 | -80.764 | 8.171 | -8.041 | -10.222 | -0.089 |
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 | 0.106 | 0.054 | 2.706 | -1.331 | 1.231 | 0.445 | -1.100 | -1.906 | -0.010 | |
4 | 4 | GLN | 0 | -0.058 | -0.028 | 5.390 | 5.551 | 5.695 | -0.001 | -0.003 | -0.139 | 0.000 | |
5 | 5 | GLN | 0 | 0.059 | 0.008 | 6.213 | -3.808 | -3.808 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.034 | -0.005 | 2.526 | -2.170 | -1.152 | 0.536 | -0.446 | -1.108 | 0.002 | |
7 | 7 | GLN | 0 | 0.022 | 0.023 | 2.016 | -21.066 | -19.657 | 5.710 | -3.345 | -3.775 | -0.047 | |
8 | 8 | GLN | 0 | -0.031 | -0.040 | 2.573 | -27.793 | -23.726 | 1.458 | -2.689 | -2.836 | -0.030 | |
9 | 9 | GLN | 0 | -0.083 | -0.064 | 3.458 | -10.940 | -10.047 | 0.023 | -0.458 | -0.458 | -0.004 | |
10 | 10 | GLN | -1 | -0.865 | -0.895 | 5.815 | -29.300 | -29.300 | 0.000 | 0.000 | 0.000 | 0.000 |