FMODB ID: JM659
Calculation Name: 1L2Y-A-MD54-71900ps
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 | -23904.943458 |
---|---|
FMO2-HF: Nuclear repulsion | 19302.788502 |
FMO2-HF: Total energy | -4602.154956 |
FMO2-MP2: Total energy | -4615.60059 |
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. |
-43.712 | -42.607 | 17.65 | -7.852 | -10.905 | 0.029 |
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 | 0.060 | 0.055 | 2.363 | -5.856 | -0.210 | 2.090 | -3.211 | -4.526 | 0.005 | |
4 | 4 | GLN | 0 | 0.008 | -0.003 | 1.763 | -12.150 | -17.983 | 15.500 | -4.521 | -5.146 | 0.022 | |
5 | 5 | GLN | 0 | 0.021 | -0.002 | 3.594 | -5.363 | -4.519 | 0.062 | -0.074 | -0.833 | 0.002 | |
6 | 6 | GLN | 0 | -0.015 | 0.000 | 5.228 | 4.676 | 4.857 | -0.001 | -0.010 | -0.170 | 0.000 | |
7 | 7 | GLN | 0 | -0.049 | -0.027 | 6.461 | 0.531 | 0.531 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.064 | -0.045 | 4.125 | -6.574 | -6.307 | -0.001 | -0.036 | -0.230 | 0.000 | |
9 | 9 | GLN | 0 | -0.030 | 0.010 | 7.903 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.930 | -0.951 | 10.274 | -19.097 | -19.097 | 0.000 | 0.000 | 0.000 | 0.000 |