FMODB ID: Z2NLN
Calculation Name: 1L2Y-A-MD56-55100ps
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 | -21942.335054 |
---|---|
FMO2-HF: Nuclear repulsion | 17340.161865 |
FMO2-HF: Total energy | -4602.173189 |
FMO2-MP2: Total energy | -4615.572939 |
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. |
-44.969 | -35.699 | 3.621 | -4.687 | -8.205 | -0.02 |
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 | 0.043 | 2.654 | -11.965 | -5.302 | 1.632 | -3.354 | -4.941 | -0.015 | |
4 | 4 | GLN | 0 | -0.049 | -0.036 | 2.324 | 0.826 | 3.020 | 1.991 | -1.251 | -2.934 | -0.005 | |
5 | 5 | GLN | 0 | 0.002 | 0.000 | 4.059 | -13.644 | -13.472 | -0.001 | -0.036 | -0.136 | 0.000 | |
6 | 6 | GLN | 0 | -0.048 | -0.018 | 5.944 | 3.776 | 3.776 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | 0.038 | 0.012 | 4.156 | -4.133 | -3.892 | -0.001 | -0.046 | -0.194 | 0.000 | |
8 | 8 | GLN | 0 | -0.014 | 0.001 | 8.552 | -0.894 | -0.894 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.028 | -0.020 | 10.541 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.933 | -0.947 | 11.999 | -18.635 | -18.635 | 0.000 | 0.000 | 0.000 | 0.000 |