![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 5957Z
Calculation Name: 1L2Y-A-MD57-92600ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-13
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 | -24242.786016 |
---|---|
FMO2-HF: Nuclear repulsion | 19640.495545 |
FMO2-HF: Total energy | -4602.290471 |
FMO2-MP2: Total energy | -4615.72805 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F011520/ligand_interaction/ligand_F011520.png)
Ligand Interaction
![ligand interaction](./Kdata/F011520/ligand_interaction/ligand_interaction_F011520.png)
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. |
-116.141 | -105.66 | 21.134 | -14.464 | -17.153 | -0.147 |
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 | 0.029 | 0.019 | 2.901 | -3.718 | -1.559 | 0.292 | -1.083 | -1.369 | -0.008 | |
4 | 4 | GLN | 0 | 0.069 | 0.020 | 5.134 | 2.180 | 2.315 | -0.001 | -0.003 | -0.131 | 0.000 | |
5 | 5 | GLN | 0 | 0.049 | 0.024 | 6.164 | -3.536 | -3.536 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.030 | -0.015 | 3.022 | -3.198 | -2.230 | 0.044 | -0.353 | -0.659 | -0.001 | |
7 | 7 | GLN | 0 | -0.007 | 0.021 | 1.797 | -21.052 | -23.936 | 12.430 | -5.231 | -4.315 | -0.061 | |
8 | 8 | GLN | 0 | -0.002 | -0.018 | 2.423 | -36.498 | -29.311 | 5.781 | -5.441 | -7.528 | -0.042 | |
9 | 9 | GLN | 0 | -0.030 | -0.050 | 2.259 | -20.818 | -17.889 | 2.589 | -2.346 | -3.172 | -0.035 | |
10 | 10 | GLN | -1 | -0.884 | -0.904 | 5.216 | -29.501 | -29.514 | -0.001 | -0.007 | 0.021 | 0.000 |