FMODB ID: PZG1N
Calculation Name: 1L2Y-A-MD50-63100ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-09
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 | -22556.448949 |
---|---|
FMO2-HF: Nuclear repulsion | 17954.243419 |
FMO2-HF: Total energy | -4602.20553 |
FMO2-MP2: Total energy | -4615.614345 |
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. |
-64.252 | -63.626 | 17.843 | -7.896 | -10.574 | -0.093 |
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 | 0.003 | 0.005 | 3.267 | 6.015 | 7.932 | 0.026 | -0.685 | -1.258 | 0.000 | |
4 | 4 | GLN | 0 | 0.064 | 0.035 | 2.490 | -11.486 | -10.264 | 1.129 | -0.953 | -1.398 | -0.013 | |
5 | 5 | GLN | 0 | -0.050 | -0.022 | 4.002 | 2.398 | 2.868 | -0.001 | -0.177 | -0.292 | -0.001 | |
6 | 6 | GLN | 0 | 0.017 | 0.003 | 2.115 | -20.492 | -18.692 | 5.830 | -3.318 | -4.312 | -0.032 | |
7 | 7 | GLN | 0 | 0.007 | 0.018 | 3.206 | 9.906 | 9.659 | 0.061 | 0.545 | -0.360 | 0.000 | |
8 | 8 | GLN | 0 | -0.039 | -0.038 | 5.365 | 0.222 | 0.206 | -0.001 | 0.001 | 0.016 | 0.000 | |
9 | 9 | GLN | 0 | -0.025 | -0.011 | 8.653 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.852 | -0.900 | 1.774 | -51.136 | -55.656 | 10.799 | -3.309 | -2.970 | -0.047 |