FMODB ID: X1Z3Z
Calculation Name: 1L2Y-A-MD53-42300ps
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 | -22365.783345 |
---|---|
FMO2-HF: Nuclear repulsion | 17763.568013 |
FMO2-HF: Total energy | -4602.215332 |
FMO2-MP2: Total energy | -4615.629405 |
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. |
-35.479 | -32.829 | 7.016 | -4.365 | -5.301 | -0.025 |
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 | 0.024 | 0.016 | 3.126 | -3.276 | -1.122 | 0.073 | -0.962 | -1.265 | -0.005 | |
4 | 4 | GLN | 0 | 0.040 | 0.027 | 5.717 | 1.064 | 1.064 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.034 | 0.007 | 4.389 | -1.472 | -1.237 | -0.001 | -0.009 | -0.225 | 0.000 | |
6 | 6 | GLN | 0 | -0.035 | -0.009 | 1.990 | -12.926 | -12.665 | 6.944 | -3.394 | -3.811 | -0.020 | |
7 | 7 | GLN | 0 | 0.014 | -0.002 | 5.696 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.060 | -0.041 | 9.194 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.017 | -0.004 | 6.091 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.915 | -0.940 | 10.438 | -19.501 | -19.501 | 0.000 | 0.000 | 0.000 | 0.000 |