FMODB ID: 7J5YK
Calculation Name: 1L2Y-A-MD58-93400ps
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 | -24765.267066 |
---|---|
FMO2-HF: Nuclear repulsion | 20163.145436 |
FMO2-HF: Total energy | -4602.12163 |
FMO2-MP2: Total energy | -4615.584242 |
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. |
-81.598 | -77.785 | 23.521 | -13.41 | -13.921 | -0.133 |
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 | 0.058 | 0.042 | 1.856 | -18.918 | -18.349 | 8.670 | -4.943 | -4.296 | -0.048 | |
4 | 4 | GLN | 0 | 0.010 | -0.017 | 4.916 | 0.105 | 0.182 | -0.001 | -0.012 | -0.063 | 0.000 | |
5 | 5 | GLN | 0 | 0.065 | 0.046 | 7.956 | 1.401 | 1.401 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.012 | -0.006 | 2.217 | -26.286 | -24.313 | 6.606 | -4.362 | -4.216 | -0.039 | |
7 | 7 | GLN | 0 | -0.024 | -0.016 | 2.414 | 4.785 | 6.022 | 1.266 | -0.748 | -1.754 | 0.001 | |
8 | 8 | GLN | 0 | 0.031 | 0.031 | 5.148 | 1.616 | 1.670 | -0.001 | -0.001 | -0.052 | 0.000 | |
9 | 9 | GLN | 0 | -0.103 | -0.053 | 5.867 | 1.060 | 1.060 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.893 | -0.926 | 1.948 | -45.361 | -45.458 | 6.981 | -3.344 | -3.540 | -0.047 |