FMODB ID: 1J92Z
Calculation Name: 1L2Y-A-MD57-62300ps
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 | -24827.001735 |
---|---|
FMO2-HF: Nuclear repulsion | 20224.788828 |
FMO2-HF: Total energy | -4602.212906 |
FMO2-MP2: Total energy | -4615.671403 |
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. |
-99.013 | -94.131 | 22.571 | -11.845 | -15.609 | -0.131 |
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 | 0.046 | 0.023 | 2.782 | -5.613 | -3.732 | 0.335 | -0.934 | -1.283 | -0.007 | |
4 | 4 | GLN | 0 | -0.011 | -0.006 | 5.434 | 6.052 | 6.052 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | -0.038 | -0.050 | 5.574 | -3.817 | -3.817 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.001 | 0.023 | 2.566 | -4.738 | -2.945 | 0.798 | -0.813 | -1.778 | 0.002 | |
7 | 7 | GLN | 0 | 0.016 | 0.010 | 1.811 | -12.025 | -15.186 | 12.093 | -4.557 | -4.375 | -0.053 | |
8 | 8 | GLN | 0 | -0.003 | -0.041 | 2.254 | -40.042 | -35.684 | 9.327 | -5.778 | -7.907 | -0.072 | |
9 | 9 | GLN | 0 | 0.038 | 0.048 | 3.285 | -0.734 | -0.723 | 0.018 | 0.237 | -0.266 | -0.001 | |
10 | 10 | GLN | -1 | -0.897 | -0.942 | 6.123 | -38.096 | -38.096 | 0.000 | 0.000 | 0.000 | 0.000 |