FMODB ID: 4NJ9N
Calculation Name: 1L2Y-A-MD56-6700ps
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 | -22674.041719 |
---|---|
FMO2-HF: Nuclear repulsion | 18071.837578 |
FMO2-HF: Total energy | -4602.204141 |
FMO2-MP2: Total energy | -4615.63138 |
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. |
-52.29 | -41.741 | 4.473 | -5.728 | -9.292 | -0.026 |
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 | 0.009 | 3.153 | -3.182 | -1.370 | 0.122 | -0.785 | -1.148 | -0.001 | |
4 | 4 | GLN | 0 | 0.000 | 0.007 | 5.543 | 2.907 | 2.907 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | -0.017 | -0.005 | 2.225 | -11.060 | -7.720 | 2.507 | -2.098 | -3.749 | -0.005 | |
6 | 6 | GLN | 0 | -0.039 | -0.014 | 2.707 | -11.130 | -8.801 | 1.387 | -1.496 | -2.220 | -0.013 | |
7 | 7 | GLN | 0 | 0.022 | 0.005 | 2.820 | -6.210 | -4.150 | 0.404 | -1.147 | -1.316 | -0.008 | |
8 | 8 | GLN | 0 | 0.004 | -0.009 | 3.718 | -4.597 | -3.566 | 0.054 | -0.197 | -0.888 | 0.001 | |
9 | 9 | GLN | 0 | -0.027 | 0.006 | 4.898 | 1.224 | 1.201 | -0.001 | -0.005 | 0.029 | 0.000 | |
10 | 10 | GLN | -1 | -0.915 | -0.946 | 8.733 | -20.242 | -20.242 | 0.000 | 0.000 | 0.000 | 0.000 |