FMODB ID: N3N9Q
Calculation Name: 1L2Y-A-MD56-8000ps
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 | -23179.698071 |
---|---|
FMO2-HF: Nuclear repulsion | 18577.522703 |
FMO2-HF: Total energy | -4602.175368 |
FMO2-MP2: Total energy | -4615.595461 |
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. |
-49.994 | -43.229 | 1.646 | -3.388 | -5.023 | -0.019 |
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 | 0.064 | 0.010 | 2.998 | -7.062 | -4.495 | 0.197 | -1.286 | -1.478 | -0.007 | |
4 | 4 | GLN | 0 | -0.020 | 0.004 | 4.467 | 3.027 | 3.124 | -0.001 | -0.004 | -0.091 | 0.000 | |
5 | 5 | GLN | 0 | 0.028 | 0.018 | 2.683 | -13.265 | -9.551 | 1.452 | -2.057 | -3.110 | -0.012 | |
6 | 6 | GLN | 0 | -0.037 | -0.022 | 5.361 | 1.399 | 1.399 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | 0.042 | 0.026 | 8.060 | 1.497 | 1.497 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.041 | -0.027 | 4.244 | -9.143 | -8.870 | -0.001 | -0.021 | -0.250 | 0.000 | |
9 | 9 | GLN | 0 | -0.059 | -0.043 | 4.167 | 3.408 | 3.522 | -0.001 | -0.020 | -0.094 | 0.000 | |
10 | 10 | GLN | -1 | -0.907 | -0.924 | 5.972 | -29.855 | -29.855 | 0.000 | 0.000 | 0.000 | 0.000 |