FMODB ID: XNK4Q
Calculation Name: 1L2Y-A-MD51-54000ps
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 | -21681.638381 |
---|---|
FMO2-HF: Nuclear repulsion | 17079.455355 |
FMO2-HF: Total energy | -4602.183026 |
FMO2-MP2: Total energy | -4615.582935 |
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. |
-17.261 | -16.311 | 10.895 | -4.561 | -7.284 | -0.028 |
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 | -0.005 | 2.686 | -2.194 | 0.084 | 0.808 | -0.777 | -2.309 | -0.002 | |
4 | 4 | GLN | 0 | 0.016 | -0.001 | 3.357 | 6.794 | 6.987 | 0.011 | 0.021 | -0.225 | 0.000 | |
5 | 5 | GLN | 0 | 0.031 | 0.022 | 1.980 | -10.407 | -11.934 | 10.077 | -3.805 | -4.745 | -0.026 | |
6 | 6 | GLN | 0 | 0.009 | 0.017 | 5.275 | 0.921 | 0.927 | -0.001 | 0.000 | -0.005 | 0.000 | |
7 | 7 | GLN | 0 | -0.041 | -0.010 | 8.132 | -1.476 | -1.476 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | 0.053 | -0.002 | 9.608 | 1.168 | 1.168 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.088 | -0.020 | 12.442 | 1.366 | 1.366 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.894 | -0.943 | 15.168 | -13.433 | -13.433 | 0.000 | 0.000 | 0.000 | 0.000 |