FMODB ID: XN7YQ
Calculation Name: 1L2Y-A-MD50-72000ps
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 | -23297.42531 |
---|---|
FMO2-HF: Nuclear repulsion | 18695.218354 |
FMO2-HF: Total energy | -4602.206956 |
FMO2-MP2: Total energy | -4615.639382 |
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. |
-57.06 | -46.457 | 11.233 | -8.525 | -13.311 | -0.051 |
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 | 0.021 | 0.000 | 2.786 | -6.293 | 0.528 | 1.592 | -3.324 | -5.090 | -0.010 | |
4 | 4 | GLN | 0 | 0.092 | 0.049 | 3.348 | -2.201 | -1.393 | 0.018 | -0.382 | -0.444 | -0.003 | |
5 | 5 | GLN | 0 | -0.020 | -0.004 | 3.462 | 3.698 | 4.183 | 0.009 | -0.194 | -0.300 | 0.000 | |
6 | 6 | GLN | 0 | 0.023 | 0.016 | 1.908 | -12.659 | -14.622 | 7.222 | -2.593 | -2.666 | -0.032 | |
7 | 7 | GLN | 0 | -0.018 | -0.012 | 2.519 | -15.093 | -10.728 | 2.326 | -2.345 | -4.345 | -0.006 | |
8 | 8 | GLN | 0 | -0.027 | -0.005 | 3.413 | 7.970 | 8.057 | 0.066 | 0.313 | -0.466 | 0.000 | |
9 | 9 | GLN | 0 | -0.052 | -0.049 | 5.694 | -2.304 | -2.304 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.894 | -0.922 | 6.160 | -30.178 | -30.178 | 0.000 | 0.000 | 0.000 | 0.000 |