FMODB ID: N3L9Q
Calculation Name: 1L2Y-A-MD57-68000ps
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 | -24352.084008 |
---|---|
FMO2-HF: Nuclear repulsion | 19749.837582 |
FMO2-HF: Total energy | -4602.246426 |
FMO2-MP2: Total energy | -4615.68328 |
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. |
-97.275 | -90.745 | 16.684 | -10.382 | -12.833 | -0.111 |
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 | 0.051 | 0.015 | 2.659 | -3.889 | -1.527 | 0.677 | -1.259 | -1.781 | -0.007 | |
4 | 4 | GLN | 0 | 0.014 | 0.022 | 4.939 | 2.384 | 2.504 | -0.001 | -0.002 | -0.116 | 0.000 | |
5 | 5 | GLN | 0 | -0.029 | -0.040 | 6.485 | -1.919 | -1.919 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.003 | 0.018 | 2.025 | -16.468 | -15.982 | 6.123 | -2.746 | -3.863 | -0.034 | |
7 | 7 | GLN | 0 | 0.066 | 0.055 | 3.360 | -1.428 | -0.345 | 0.038 | -0.425 | -0.697 | -0.004 | |
8 | 8 | GLN | 0 | 0.021 | -0.026 | 2.043 | -49.586 | -47.169 | 9.846 | -5.926 | -6.338 | -0.066 | |
9 | 9 | GLN | 0 | -0.077 | -0.027 | 3.685 | -0.995 | -0.933 | 0.001 | -0.024 | -0.038 | 0.000 | |
10 | 10 | GLN | -1 | -0.877 | -0.927 | 6.760 | -25.374 | -25.374 | 0.000 | 0.000 | 0.000 | 0.000 |