FMODB ID: PGRY1
Calculation Name: 1L2Y-A-MD49-32200ps
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 | -24124.02151 |
---|---|
FMO2-HF: Nuclear repulsion | 19521.899929 |
FMO2-HF: Total energy | -4602.121581 |
FMO2-MP2: Total energy | -4615.58169 |
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. |
-22.28 | -16.543 | 5.266 | -5.413 | -5.587 | -0.062 |
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 | 0.036 | 0.025 | 3.811 | 5.855 | 8.755 | -0.011 | -1.268 | -1.620 | -0.002 | |
4 | 4 | GLN | 0 | 0.111 | 0.037 | 1.950 | -27.365 | -24.929 | 5.279 | -4.090 | -3.624 | -0.060 | |
5 | 5 | GLN | 0 | -0.032 | -0.010 | 3.884 | 1.807 | 2.119 | -0.001 | -0.052 | -0.259 | 0.000 | |
6 | 6 | GLN | 0 | 0.013 | -0.005 | 5.329 | 6.882 | 6.971 | -0.001 | -0.003 | -0.084 | 0.000 | |
7 | 7 | GLN | 0 | -0.014 | 0.009 | 7.296 | 5.236 | 5.236 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.064 | -0.033 | 9.080 | 3.330 | 3.330 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.111 | -0.072 | 9.413 | 1.369 | 1.369 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.903 | -0.920 | 11.811 | -19.394 | -19.394 | 0.000 | 0.000 | 0.000 | 0.000 |