FMODB ID: 3NMRL
Calculation Name: 1L2Y-A-MD57-89800ps
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 | -23711.264366 |
---|---|
FMO2-HF: Nuclear repulsion | 19108.998728 |
FMO2-HF: Total energy | -4602.265638 |
FMO2-MP2: Total energy | -4615.668499 |
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. |
-100.316 | -88.597 | 12.012 | -9.811 | -13.922 | -0.114 |
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 | 0.006 | 0.012 | 2.979 | -3.620 | -1.960 | 0.161 | -0.863 | -0.958 | -0.003 | |
4 | 4 | GLN | 0 | 0.011 | -0.018 | 5.468 | 1.642 | 1.642 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.036 | 0.014 | 6.610 | -2.112 | -2.112 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.004 | -0.007 | 2.148 | -19.116 | -17.774 | 5.309 | -2.375 | -4.277 | -0.029 | |
7 | 7 | GLN | 0 | 0.057 | 0.060 | 2.736 | -2.992 | -0.455 | 0.776 | -1.181 | -2.132 | -0.015 | |
8 | 8 | GLN | 0 | 0.029 | -0.002 | 2.273 | -51.022 | -44.862 | 5.699 | -5.512 | -6.347 | -0.066 | |
9 | 9 | GLN | 0 | -0.041 | -0.015 | 3.249 | 0.004 | 0.024 | 0.067 | 0.120 | -0.208 | -0.001 | |
10 | 10 | GLN | -1 | -0.910 | -0.944 | 6.213 | -23.100 | -23.100 | 0.000 | 0.000 | 0.000 | 0.000 |