FMODB ID: P38KL
Calculation Name: 1L2Y-A-MD50-93800ps
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 | -22553.80192 |
---|---|
FMO2-HF: Nuclear repulsion | 17951.62115 |
FMO2-HF: Total energy | -4602.18077 |
FMO2-MP2: Total energy | -4615.592234 |
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. |
-52.616 | -45.145 | 4.941 | -4.299 | -8.111 | -0.026 |
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 | -0.022 | -0.028 | 3.005 | 2.178 | 4.714 | 0.280 | -1.149 | -1.666 | -0.006 | |
4 | 4 | GLN | 0 | 0.055 | 0.041 | 2.783 | 2.073 | 3.665 | 0.950 | -0.594 | -1.948 | 0.000 | |
5 | 5 | GLN | 0 | -0.047 | -0.010 | 2.982 | -9.856 | -8.270 | 0.320 | -0.833 | -1.072 | -0.008 | |
6 | 6 | GLN | 0 | 0.001 | -0.018 | 2.072 | -8.818 | -7.291 | 3.386 | -1.643 | -3.270 | -0.012 | |
7 | 7 | GLN | 0 | 0.003 | 0.024 | 3.919 | 2.752 | 2.982 | 0.005 | -0.080 | -0.155 | 0.000 | |
8 | 8 | GLN | 0 | -0.003 | -0.008 | 6.693 | -2.179 | -2.179 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.075 | -0.046 | 9.399 | 1.296 | 1.296 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.888 | -0.933 | 6.222 | -40.062 | -40.062 | 0.000 | 0.000 | 0.000 | 0.000 |