FMODB ID: N3ZVQ
Calculation Name: 1L2Y-A-MD56-82000ps
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 | -23649.454325 |
---|---|
FMO2-HF: Nuclear repulsion | 19047.2327 |
FMO2-HF: Total energy | -4602.221625 |
FMO2-MP2: Total energy | -4615.656219 |
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. |
-47.923 | -48.967 | 17.682 | -7.146 | -9.492 | -0.046 |
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 | 0.041 | 0.003 | 2.680 | 5.294 | 9.200 | 0.503 | -1.857 | -2.553 | -0.005 | |
4 | 4 | GLN | 0 | 0.030 | 0.046 | 1.771 | -17.853 | -23.110 | 17.119 | -6.330 | -5.532 | -0.037 | |
5 | 5 | GLN | 0 | -0.005 | -0.010 | 3.259 | 3.504 | 2.691 | 0.020 | 1.515 | -0.722 | 0.000 | |
6 | 6 | GLN | 0 | 0.000 | -0.008 | 5.147 | -0.672 | -0.647 | -0.001 | 0.001 | -0.024 | 0.000 | |
7 | 7 | GLN | 0 | 0.010 | 0.027 | 3.560 | -3.082 | -1.987 | 0.041 | -0.475 | -0.661 | -0.004 | |
8 | 8 | GLN | 0 | 0.008 | -0.015 | 6.008 | 2.890 | 2.890 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.090 | -0.026 | 7.595 | -4.576 | -4.576 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.915 | -0.958 | 7.407 | -33.428 | -33.428 | 0.000 | 0.000 | 0.000 | 0.000 |