FMODB ID: XY7N2
Calculation Name: 1L2Y-A-MD50-12500ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-09
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 | -21340.932146 |
---|---|
FMO2-HF: Nuclear repulsion | 16738.788737 |
FMO2-HF: Total energy | -4602.143409 |
FMO2-MP2: Total energy | -4615.55586 |
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. |
-19.078 | -15.997 | 1.03 | -1.901 | -2.211 | -0.02 |
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 | 0.068 | 0.040 | 2.491 | -10.685 | -7.604 | 1.030 | -1.901 | -2.211 | -0.020 | |
4 | 4 | GLN | 0 | -0.042 | -0.033 | 4.885 | 3.097 | 3.097 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.003 | 0.017 | 6.832 | 1.074 | 1.074 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.006 | -0.008 | 10.194 | 0.936 | 0.936 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | 0.018 | -0.002 | 13.582 | -0.817 | -0.817 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | 0.027 | 0.009 | 16.640 | 0.761 | 0.761 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.079 | -0.039 | 19.740 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.939 | -0.950 | 18.940 | -13.408 | -13.408 | 0.000 | 0.000 | 0.000 | 0.000 |