FMODB ID: P9JQ2
Calculation Name: 1L2Y-A-MD53-39600ps
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 | -23432.162935 |
---|---|
FMO2-HF: Nuclear repulsion | 18830.134841 |
FMO2-HF: Total energy | -4602.028094 |
FMO2-MP2: Total energy | -4615.487675 |
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. |
-27.432 | -20.855 | 8.557 | -6.193 | -8.939 | -0.024 |
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 | 0.035 | 0.008 | 2.885 | -9.754 | -7.151 | 0.286 | -1.353 | -1.536 | -0.007 | |
4 | 4 | GLN | 0 | -0.041 | -0.024 | 5.460 | 1.876 | 1.876 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | -0.027 | -0.017 | 2.593 | 1.977 | 3.566 | 2.563 | -1.154 | -2.997 | 0.004 | |
6 | 6 | GLN | 0 | 0.049 | 0.021 | 3.909 | 1.849 | 2.104 | 0.002 | 0.012 | -0.268 | 0.000 | |
7 | 7 | GLN | 0 | -0.025 | -0.021 | 2.079 | -11.327 | -9.197 | 5.706 | -3.698 | -4.138 | -0.021 | |
8 | 8 | GLN | 0 | -0.016 | -0.003 | 5.470 | 1.344 | 1.344 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.054 | -0.019 | 7.246 | 1.998 | 1.998 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.920 | -0.935 | 10.335 | -15.395 | -15.395 | 0.000 | 0.000 | 0.000 | 0.000 |