FMODB ID: 598NZ
Calculation Name: 1L2Y-A-MD58-90600ps
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 | -25127.469268 |
---|---|
FMO2-HF: Nuclear repulsion | 20525.296611 |
FMO2-HF: Total energy | -4602.172656 |
FMO2-MP2: Total energy | -4615.605882 |
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. |
-42.886 | -37.433 | 16.369 | -9.03 | -12.792 | -0.056 |
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 | 0.032 | 0.033 | 3.493 | 12.537 | 16.030 | 0.013 | -1.513 | -1.993 | -0.004 | |
4 | 4 | GLN | 0 | 0.126 | 0.071 | 5.467 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | -0.014 | 0.007 | 8.243 | 2.321 | 2.321 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.018 | -0.034 | 2.256 | -10.847 | -8.553 | 6.558 | -3.476 | -5.376 | -0.008 | |
7 | 7 | GLN | 0 | 0.000 | -0.002 | 3.483 | -0.694 | -0.127 | 0.011 | -0.180 | -0.398 | -0.001 | |
8 | 8 | GLN | 0 | -0.033 | -0.010 | 4.412 | 5.465 | 5.601 | -0.001 | -0.009 | -0.126 | 0.000 | |
9 | 9 | GLN | 0 | -0.106 | -0.058 | 5.366 | 3.597 | 3.597 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.900 | -0.926 | 1.907 | -54.862 | -55.899 | 9.788 | -3.852 | -4.899 | -0.043 |