FMODB ID: 3N77L
Calculation Name: 1L2Y-A-MD56-51800ps
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 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -23338.778111 |
---|---|
FMO2-HF: Nuclear repulsion | 18736.610324 |
FMO2-HF: Total energy | -4602.167787 |
FMO2-MP2: Total energy | -4615.59426 |
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. |
-32.401 | -27.46 | 11.982 | -6.343 | -10.581 | 0.003 |
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 | 0.030 | -0.012 | 2.414 | -7.047 | -2.994 | 1.039 | -1.910 | -3.183 | -0.012 | |
4 | 4 | GLN | 0 | 0.051 | 0.043 | 2.599 | 5.830 | 8.593 | 2.298 | -1.402 | -3.659 | 0.003 | |
5 | 5 | GLN | 0 | -0.058 | -0.027 | 3.398 | -13.913 | -12.714 | 0.010 | -0.627 | -0.582 | -0.005 | |
6 | 6 | GLN | 0 | -0.032 | -0.033 | 3.295 | 6.909 | 7.244 | 0.000 | -0.054 | -0.280 | 0.000 | |
7 | 7 | GLN | 0 | 0.008 | 0.033 | 4.783 | 5.902 | 6.048 | -0.001 | -0.007 | -0.138 | 0.000 | |
8 | 8 | GLN | 0 | 0.016 | -0.008 | 6.349 | -1.452 | -1.452 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.078 | -0.051 | 1.937 | -4.172 | -7.727 | 8.636 | -2.343 | -2.739 | 0.017 | |
10 | 10 | GLN | -1 | -0.926 | -0.938 | 6.465 | -24.458 | -24.458 | 0.000 | 0.000 | 0.000 | 0.000 |