FMODB ID: 7JY7K
Calculation Name: 1L2Y-A-MD57-9400ps
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 | -22394.31739 |
---|---|
FMO2-HF: Nuclear repulsion | 17792.133697 |
FMO2-HF: Total energy | -4602.183693 |
FMO2-MP2: Total energy | -4615.612124 |
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. |
-62.68 | -64.647 | 17.34 | -6.704 | -8.671 | -0.073 |
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 | 0.017 | 0.006 | 2.929 | -5.820 | -3.565 | 0.378 | -1.177 | -1.457 | -0.004 | |
4 | 4 | GLN | 0 | 0.012 | 0.016 | 1.841 | -9.449 | -12.627 | 8.594 | -2.281 | -3.136 | -0.025 | |
5 | 5 | GLN | 0 | 0.016 | 0.012 | 1.888 | -18.396 | -19.488 | 8.369 | -3.245 | -4.032 | -0.044 | |
6 | 6 | GLN | 0 | 0.001 | 0.010 | 5.133 | -1.012 | -0.964 | -0.001 | -0.001 | -0.046 | 0.000 | |
7 | 7 | GLN | 0 | 0.021 | 0.006 | 6.938 | -5.002 | -5.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.044 | -0.028 | 8.465 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | 0.023 | -0.010 | 9.778 | -2.162 | -2.162 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.952 | -0.945 | 10.141 | -21.070 | -21.070 | 0.000 | 0.000 | 0.000 | 0.000 |