FMODB ID: 3NM8L
Calculation Name: 1L2Y-A-MD57-83800ps
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 | -24805.484432 |
---|---|
FMO2-HF: Nuclear repulsion | 20203.259542 |
FMO2-HF: Total energy | -4602.224891 |
FMO2-MP2: Total energy | -4615.66865 |
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. |
-90.731 | -79.203 | 8.686 | -7.536 | -12.678 | -0.066 |
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 | -0.007 | 0.002 | 3.671 | 3.180 | 4.549 | 0.008 | -0.604 | -0.773 | 0.000 | |
4 | 4 | GLN | 0 | 0.017 | 0.004 | 6.059 | 0.746 | 0.746 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.010 | -0.007 | 5.438 | -3.599 | -3.599 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.029 | 0.018 | 2.452 | -6.785 | -4.246 | 3.339 | -1.960 | -3.919 | 0.002 | |
7 | 7 | GLN | 0 | 0.021 | 0.018 | 2.573 | -9.347 | -7.722 | 1.977 | -0.956 | -2.645 | -0.028 | |
8 | 8 | GLN | 0 | 0.021 | -0.001 | 2.311 | -36.483 | -30.928 | 3.359 | -3.927 | -4.987 | -0.040 | |
9 | 9 | GLN | 0 | -0.037 | -0.030 | 3.784 | -0.080 | 0.068 | 0.004 | -0.053 | -0.099 | 0.000 | |
10 | 10 | GLN | -1 | -0.922 | -0.950 | 4.349 | -38.363 | -38.071 | -0.001 | -0.036 | -0.255 | 0.000 |