FMODB ID: XV6J1
Calculation Name: 1L2Y-A-MD50-64400ps
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 | -22934.197144 |
---|---|
FMO2-HF: Nuclear repulsion | 18332.037218 |
FMO2-HF: Total energy | -4602.159926 |
FMO2-MP2: Total energy | -4615.575024 |
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. |
-52.743 | -42.879 | 7.177 | -6.372 | -10.667 | -0.014 |
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 | 0.062 | 0.031 | 2.656 | -5.742 | -2.832 | 0.770 | -1.109 | -2.571 | -0.010 | |
4 | 4 | GLN | 0 | 0.029 | 0.022 | 3.833 | -11.233 | -11.027 | 0.002 | -0.185 | -0.022 | -0.001 | |
5 | 5 | GLN | 0 | -0.035 | -0.024 | 4.668 | 1.173 | 1.248 | -0.001 | -0.009 | -0.065 | 0.000 | |
6 | 6 | GLN | 0 | -0.061 | -0.021 | 2.489 | -1.180 | 0.710 | 1.971 | -1.612 | -2.248 | 0.013 | |
7 | 7 | GLN | 0 | -0.010 | 0.009 | 2.210 | 0.533 | 2.021 | 3.208 | -1.275 | -3.421 | 0.018 | |
8 | 8 | GLN | 0 | 0.025 | -0.001 | 4.122 | -1.611 | -1.514 | 0.002 | -0.025 | -0.074 | 0.000 | |
9 | 9 | GLN | 0 | -0.102 | -0.056 | 7.490 | 0.993 | 0.993 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.836 | -0.902 | 2.308 | -35.676 | -32.478 | 1.225 | -2.157 | -2.266 | -0.034 |