FMODB ID: 5959Z
Calculation Name: 1L2Y-A-MD57-62600ps
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 | -24649.079176 |
---|---|
FMO2-HF: Nuclear repulsion | 20046.821456 |
FMO2-HF: Total energy | -4602.257721 |
FMO2-MP2: Total energy | -4615.703898 |
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. |
-111.261 | -107.678 | 24.495 | -13.758 | -14.32 | -0.152 |
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 | 0.037 | 0.017 | 2.418 | -4.339 | -2.485 | 2.553 | -1.658 | -2.750 | -0.012 | |
4 | 4 | GLN | 0 | 0.024 | 0.008 | 4.570 | 3.985 | 4.151 | -0.001 | -0.005 | -0.160 | 0.000 | |
5 | 5 | GLN | 0 | -0.006 | -0.033 | 6.199 | -5.165 | -5.165 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.016 | 0.027 | 2.811 | -0.054 | 1.048 | 0.140 | -0.413 | -0.829 | 0.000 | |
7 | 7 | GLN | 0 | 0.043 | 0.061 | 1.784 | -20.454 | -22.802 | 11.665 | -5.298 | -4.020 | -0.065 | |
8 | 8 | GLN | 0 | 0.062 | 0.020 | 1.912 | -49.363 | -46.585 | 10.139 | -6.516 | -6.400 | -0.074 | |
9 | 9 | GLN | 0 | -0.078 | -0.046 | 3.249 | -4.654 | -4.623 | -0.001 | 0.132 | -0.161 | -0.001 | |
10 | 10 | GLN | -1 | -0.878 | -0.924 | 5.204 | -31.217 | -31.217 | 0.000 | 0.000 | 0.000 | 0.000 |