FMODB ID: XM2JZ
Calculation Name: 1L2Y-A-MD50-63500ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-09
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 | -23715.954762 |
---|---|
FMO2-HF: Nuclear repulsion | 19113.6745 |
FMO2-HF: Total energy | -4602.280262 |
FMO2-MP2: Total energy | -4615.684043 |
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. |
-154.394 | -151.27 | 40.308 | -19.948 | -23.485 | -0.156 |
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 | -0.032 | -0.019 | 2.270 | -7.791 | -4.286 | 5.721 | -3.070 | -6.156 | -0.022 | |
4 | 4 | GLN | 0 | 0.071 | 0.050 | 3.696 | -4.748 | -4.768 | -0.002 | 0.063 | -0.041 | 0.000 | |
5 | 5 | GLN | 0 | -0.022 | -0.005 | 3.171 | -0.247 | 1.131 | 0.055 | -0.613 | -0.821 | -0.001 | |
6 | 6 | GLN | 0 | 0.112 | 0.069 | 1.780 | -71.217 | -74.820 | 22.119 | -10.213 | -8.303 | -0.125 | |
7 | 7 | GLN | 0 | -0.037 | -0.055 | 1.891 | 5.452 | 3.604 | 9.501 | -3.165 | -4.489 | 0.033 | |
8 | 8 | GLN | 0 | 0.040 | 0.013 | 4.719 | 1.461 | 1.529 | -0.001 | -0.017 | -0.049 | 0.000 | |
9 | 9 | GLN | 0 | -0.081 | -0.046 | 8.352 | -0.600 | -0.600 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.863 | -0.894 | 2.339 | -76.704 | -73.060 | 2.915 | -2.933 | -3.626 | -0.041 |