FMODB ID: 3NZ6L
Calculation Name: 1L2Y-A-MD57-53800ps
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 | -24233.173328 |
---|---|
FMO2-HF: Nuclear repulsion | 19630.877653 |
FMO2-HF: Total energy | -4602.295675 |
FMO2-MP2: Total energy | -4615.71677 |
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. |
-168.968 | -176.408 | 50.307 | -22.202 | -20.665 | -0.188 |
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 | 0.066 | 0.024 | 2.612 | -2.636 | 0.181 | 0.760 | -1.429 | -2.148 | -0.012 | |
4 | 4 | GLN | 0 | -0.050 | -0.019 | 5.125 | 6.598 | 6.738 | -0.001 | -0.003 | -0.136 | 0.000 | |
5 | 5 | GLN | 0 | 0.045 | 0.015 | 6.069 | -2.723 | -2.723 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.033 | -0.020 | 4.960 | 1.315 | 1.315 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | -0.006 | -0.007 | 4.233 | 0.930 | 1.527 | -0.001 | -0.248 | -0.348 | -0.001 | |
8 | 8 | GLN | 0 | 0.039 | 0.010 | 1.803 | -24.195 | -29.891 | 17.624 | -5.601 | -6.328 | -0.049 | |
9 | 9 | GLN | 0 | -0.050 | -0.010 | 3.299 | 0.815 | 1.980 | 0.108 | -0.266 | -1.007 | -0.004 | |
10 | 10 | GLN | -1 | -0.827 | -0.883 | 1.805 | -149.072 | -155.535 | 31.817 | -14.655 | -10.698 | -0.122 |