FMODB ID: MML6Z
Calculation Name: 1L2Y-A-MD57-61500ps
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 | -24970.130134 |
---|---|
FMO2-HF: Nuclear repulsion | 20367.873499 |
FMO2-HF: Total energy | -4602.256635 |
FMO2-MP2: Total energy | -4615.696145 |
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. |
-119.759 | -109.326 | 7.399 | -7.753 | -10.081 | -0.088 |
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 | 0.037 | 0.019 | 2.599 | -3.635 | -1.379 | 0.715 | -1.265 | -1.705 | -0.010 | |
4 | 4 | GLN | 0 | -0.037 | -0.038 | 5.088 | 5.180 | 5.332 | -0.001 | -0.004 | -0.147 | 0.000 | |
5 | 5 | GLN | 0 | 0.028 | 0.001 | 6.125 | -4.571 | -4.571 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.054 | -0.030 | 3.192 | -5.949 | -4.255 | 0.324 | -0.605 | -1.414 | -0.001 | |
7 | 7 | GLN | 0 | 0.024 | 0.047 | 2.859 | -3.207 | -1.508 | 0.423 | -0.811 | -1.312 | -0.008 | |
8 | 8 | GLN | 0 | 0.014 | -0.006 | 2.468 | -25.837 | -22.478 | 1.934 | -2.483 | -2.810 | -0.026 | |
9 | 9 | GLN | 0 | -0.034 | -0.022 | 3.841 | -1.166 | -1.007 | -0.001 | -0.017 | -0.142 | 0.000 | |
10 | 10 | GLN | -1 | -0.846 | -0.919 | 1.998 | -80.574 | -79.460 | 4.005 | -2.568 | -2.551 | -0.043 |