FMODB ID: Q8M9Y
Calculation Name: 1L2Y-A-MD57-58900ps
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 | -24684.669641 |
---|---|
FMO2-HF: Nuclear repulsion | 20082.373694 |
FMO2-HF: Total energy | -4602.295947 |
FMO2-MP2: Total energy | -4615.760721 |
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. |
-144.572 | -130.257 | 20 | -14.89 | -19.426 | -0.155 |
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 | 0.023 | 0.000 | 3.271 | 1.948 | 3.986 | 0.121 | -0.686 | -1.474 | -0.003 | |
4 | 4 | GLN | 0 | 0.021 | 0.010 | 4.656 | 4.240 | 4.408 | -0.001 | -0.007 | -0.160 | 0.000 | |
5 | 5 | GLN | 0 | 0.000 | -0.009 | 6.391 | -3.135 | -3.135 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.018 | 0.011 | 2.257 | -6.413 | -5.772 | 2.372 | -0.763 | -2.249 | -0.004 | |
7 | 7 | GLN | 0 | -0.021 | -0.008 | 2.483 | -7.597 | -4.465 | 1.019 | -1.964 | -2.187 | -0.028 | |
8 | 8 | GLN | 0 | 0.038 | 0.021 | 2.522 | -30.482 | -24.937 | 4.654 | -3.939 | -6.260 | -0.034 | |
9 | 9 | GLN | 0 | -0.018 | -0.011 | 2.161 | 8.126 | 9.293 | 1.063 | -0.950 | -1.280 | -0.007 | |
10 | 10 | GLN | -1 | -0.863 | -0.934 | 2.131 | -111.259 | -109.635 | 10.772 | -6.581 | -5.816 | -0.079 |