FMODB ID: P7Z7K
Calculation Name: 1L2Y-A-MD50-69400ps
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 | -22652.061528 |
---|---|
FMO2-HF: Nuclear repulsion | 18049.955476 |
FMO2-HF: Total energy | -4602.106052 |
FMO2-MP2: Total energy | -4615.525062 |
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. |
-38.408 | -23.594 | 1.586 | -6.85 | -9.55 | -0.04 |
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 | 0.085 | 0.068 | 2.871 | -17.176 | -4.945 | 1.206 | -5.924 | -7.512 | -0.038 | |
4 | 4 | GLN | 0 | 0.070 | 0.040 | 3.822 | -1.295 | -1.071 | 0.000 | -0.088 | -0.136 | 0.000 | |
5 | 5 | GLN | 0 | -0.041 | -0.025 | 2.644 | 4.779 | 5.394 | 0.111 | -0.235 | -0.491 | -0.001 | |
6 | 6 | GLN | 0 | 0.027 | 0.010 | 3.952 | -6.047 | -5.907 | -0.001 | -0.047 | -0.092 | 0.000 | |
7 | 7 | GLN | 0 | 0.020 | 0.020 | 3.046 | 1.305 | 2.909 | 0.270 | -0.556 | -1.319 | -0.001 | |
8 | 8 | GLN | 0 | 0.005 | -0.004 | 5.953 | 2.661 | 2.661 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.075 | -0.058 | 8.961 | -2.486 | -2.486 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.928 | -0.930 | 5.360 | -20.149 | -20.149 | 0.000 | 0.000 | 0.000 | 0.000 |