FMODB ID: 9YR32
Calculation Name: 1L2Y-A-MD57-93600ps
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 | -24155.17057 |
---|---|
FMO2-HF: Nuclear repulsion | 19552.920465 |
FMO2-HF: Total energy | -4602.250105 |
FMO2-MP2: Total energy | -4615.679878 |
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. |
-110.692 | -104.132 | 18.965 | -12.113 | -13.412 | -0.128 |
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 | 0.001 | -0.009 | 3.415 | -0.378 | 1.161 | 0.025 | -0.568 | -0.995 | 0.000 | |
4 | 4 | GLN | 0 | 0.017 | 0.021 | 6.075 | 4.108 | 4.108 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.004 | -0.016 | 5.991 | -4.676 | -4.676 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.039 | 0.027 | 2.532 | -1.157 | 0.072 | 0.887 | -0.609 | -1.507 | 0.002 | |
7 | 7 | GLN | 0 | -0.005 | 0.016 | 1.884 | -21.548 | -23.280 | 9.404 | -3.876 | -3.796 | -0.050 | |
8 | 8 | GLN | 0 | 0.011 | -0.013 | 2.487 | -30.948 | -26.336 | 2.359 | -3.282 | -3.690 | -0.037 | |
9 | 9 | GLN | 0 | 0.010 | -0.004 | 2.326 | -27.443 | -26.568 | 6.291 | -3.768 | -3.398 | -0.043 | |
10 | 10 | GLN | -1 | -0.931 | -0.939 | 4.839 | -28.650 | -28.613 | -0.001 | -0.010 | -0.026 | 0.000 |