FMODB ID: GQV21
Calculation Name: 1L2Y-A-MD57-88200ps
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 | -24207.295789 |
---|---|
FMO2-HF: Nuclear repulsion | 19604.984881 |
FMO2-HF: Total energy | -4602.310907 |
FMO2-MP2: Total energy | -4615.732021 |
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. |
-106.893 | -99.819 | 19.011 | -11.278 | -14.806 | -0.132 |
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 | 0.041 | 0.000 | 2.732 | -10.340 | -7.906 | 0.533 | -1.227 | -1.740 | -0.011 | |
4 | 4 | GLN | 0 | -0.022 | -0.002 | 5.078 | 4.041 | 4.178 | -0.001 | -0.005 | -0.130 | 0.000 | |
5 | 5 | GLN | 0 | 0.002 | -0.010 | 6.195 | -2.513 | -2.513 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.014 | 0.011 | 1.822 | -21.765 | -24.808 | 12.402 | -4.212 | -5.148 | -0.046 | |
7 | 7 | GLN | 0 | 0.081 | 0.061 | 2.576 | -9.847 | -7.710 | 1.227 | -0.972 | -2.391 | -0.023 | |
8 | 8 | GLN | 0 | -0.037 | -0.022 | 2.579 | -26.274 | -22.632 | 2.039 | -2.738 | -2.943 | -0.031 | |
9 | 9 | GLN | 0 | 0.008 | -0.001 | 2.500 | -9.595 | -7.894 | 2.812 | -2.114 | -2.399 | -0.021 | |
10 | 10 | GLN | -1 | -0.940 | -0.958 | 4.703 | -30.600 | -30.534 | -0.001 | -0.010 | -0.055 | 0.000 |