FMODB ID: MMLZZ
Calculation Name: 1L2Y-A-MD57-79500ps
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 | -24065.849965 |
---|---|
FMO2-HF: Nuclear repulsion | 19463.583905 |
FMO2-HF: Total energy | -4602.266059 |
FMO2-MP2: Total energy | -4615.697142 |
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. |
-78.11 | -69.038 | 15.782 | -9.877 | -14.976 | -0.083 |
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 | 0.012 | 0.016 | 3.227 | -2.421 | -0.875 | 0.058 | -0.828 | -0.776 | -0.002 | |
4 | 4 | GLN | 0 | 0.000 | -0.005 | 5.877 | 2.686 | 2.686 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.007 | -0.020 | 5.333 | -3.847 | -3.847 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.019 | 0.005 | 2.216 | -1.534 | -0.553 | 1.986 | -1.004 | -1.963 | -0.003 | |
7 | 7 | GLN | 0 | 0.046 | 0.034 | 2.655 | -9.642 | -7.977 | 1.541 | -0.883 | -2.323 | -0.019 | |
8 | 8 | GLN | 0 | -0.001 | -0.025 | 2.178 | -43.632 | -38.865 | 12.166 | -7.201 | -9.731 | -0.059 | |
9 | 9 | GLN | 0 | -0.049 | -0.023 | 3.515 | 4.354 | 4.467 | 0.031 | 0.039 | -0.183 | 0.000 | |
10 | 10 | GLN | -1 | -0.879 | -0.918 | 7.314 | -24.074 | -24.074 | 0.000 | 0.000 | 0.000 | 0.000 |