FMODB ID: 59ZLZ
Calculation Name: 1L2Y-A-MD54-78600ps
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 | -23826.160032 |
---|---|
FMO2-HF: Nuclear repulsion | 19224.041894 |
FMO2-HF: Total energy | -4602.118138 |
FMO2-MP2: Total energy | -4615.594855 |
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. |
-37.377 | -34.987 | 17.687 | -8.798 | -11.277 | -0.008 |
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 | 0.075 | 0.035 | 1.785 | -13.691 | -14.269 | 12.639 | -5.968 | -6.094 | -0.032 | |
4 | 4 | GLN | 0 | 0.045 | 0.034 | 2.109 | -3.463 | -1.917 | 5.010 | -2.331 | -4.224 | 0.025 | |
5 | 5 | GLN | 0 | -0.007 | -0.005 | 3.424 | -10.965 | -9.759 | 0.039 | -0.482 | -0.762 | -0.001 | |
6 | 6 | GLN | 0 | -0.052 | -0.043 | 4.742 | 5.551 | 5.767 | -0.001 | -0.017 | -0.197 | 0.000 | |
7 | 7 | GLN | 0 | 0.030 | 0.030 | 6.960 | 2.297 | 2.297 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.017 | -0.011 | 9.393 | 1.147 | 1.147 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.105 | -0.047 | 11.998 | 2.543 | 2.543 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.938 | -0.955 | 10.091 | -20.796 | -20.796 | 0.000 | 0.000 | 0.000 | 0.000 |