FMODB ID: P7KQK
Calculation Name: 1L2Y-A-MD49-85400ps
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 | -25452.990961 |
---|---|
FMO2-HF: Nuclear repulsion | 20850.782319 |
FMO2-HF: Total energy | -4602.208642 |
FMO2-MP2: Total energy | -4615.689491 |
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. |
-47.333 | -44.666 | 21.21 | -10.485 | -13.391 | -0.048 |
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 | 0.076 | 0.034 | 1.864 | -3.799 | -4.302 | 9.436 | -4.195 | -4.738 | 0.027 | |
4 | 4 | GLN | 0 | -0.010 | -0.011 | 2.072 | -30.608 | -27.198 | 4.930 | -3.813 | -4.526 | -0.053 | |
5 | 5 | GLN | 0 | -0.072 | -0.045 | 3.758 | 6.250 | 6.716 | 0.000 | -0.105 | -0.360 | 0.000 | |
6 | 6 | GLN | 0 | 0.080 | 0.053 | 5.453 | 5.284 | 5.284 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | -0.043 | 0.001 | 7.831 | 2.517 | 2.517 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | 0.002 | -0.006 | 7.028 | 1.629 | 1.629 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.082 | -0.043 | 2.048 | -5.317 | -6.023 | 6.844 | -2.372 | -3.767 | -0.022 | |
10 | 10 | GLN | -1 | -0.853 | -0.915 | 5.667 | -23.289 | -23.289 | 0.000 | 0.000 | 0.000 | 0.000 |