FMODB ID: X641Z
Calculation Name: 1L2Y-A-MD49-91200ps
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 | -24676.335692 |
---|---|
FMO2-HF: Nuclear repulsion | 20074.19876 |
FMO2-HF: Total energy | -4602.136932 |
FMO2-MP2: Total energy | -4615.620498 |
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. |
-58.238 | -50.036 | 13.83 | -9.722 | -12.309 | -0.109 |
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 | 0.077 | 0.059 | 3.554 | 3.936 | 7.382 | 0.086 | -1.381 | -2.151 | -0.004 | |
4 | 4 | GLN | 0 | -0.029 | -0.036 | 2.171 | -0.088 | 2.128 | 5.786 | -3.062 | -4.940 | -0.030 | |
5 | 5 | GLN | 0 | -0.014 | -0.007 | 2.022 | -8.721 | -7.647 | 4.383 | -2.684 | -2.772 | -0.042 | |
6 | 6 | GLN | 0 | 0.030 | 0.022 | 5.284 | 5.367 | 5.515 | -0.001 | -0.005 | -0.142 | 0.000 | |
7 | 7 | GLN | 0 | -0.038 | -0.006 | 7.929 | 2.769 | 2.769 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.048 | -0.020 | 8.668 | 2.104 | 2.104 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | 0.020 | -0.004 | 2.332 | -28.908 | -27.590 | 3.576 | -2.590 | -2.304 | -0.033 | |
10 | 10 | GLN | -1 | -0.931 | -0.940 | 6.464 | -34.697 | -34.697 | 0.000 | 0.000 | 0.000 | 0.000 |