FMODB ID: 1J2MZ
Calculation Name: 1L2Y-A-MD54-66300ps
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 | -23983.899884 |
---|---|
FMO2-HF: Nuclear repulsion | 19381.787889 |
FMO2-HF: Total energy | -4602.111996 |
FMO2-MP2: Total energy | -4615.571363 |
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. |
-37.044 | -34.611 | 10.709 | -3.778 | -9.363 | -0.038 |
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 | 0.013 | 0.007 | 3.653 | 3.257 | 5.026 | 0.018 | -0.610 | -1.176 | 0.000 | |
4 | 4 | GLN | 0 | 0.001 | -0.007 | 2.523 | -14.093 | -11.290 | 1.815 | -1.902 | -2.717 | -0.017 | |
5 | 5 | GLN | 0 | 0.040 | 0.019 | 1.920 | -11.323 | -12.040 | 8.441 | -2.720 | -5.003 | -0.022 | |
6 | 6 | GLN | 0 | 0.043 | 0.012 | 2.929 | 2.588 | 0.980 | 0.436 | 1.499 | -0.327 | 0.001 | |
7 | 7 | GLN | 0 | 0.019 | -0.003 | 5.940 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.066 | -0.040 | 4.149 | -1.284 | -1.098 | -0.001 | -0.045 | -0.140 | 0.000 | |
9 | 9 | GLN | 0 | -0.020 | 0.002 | 8.038 | 1.832 | 1.832 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.960 | -0.950 | 10.510 | -17.587 | -17.587 | 0.000 | 0.000 | 0.000 | 0.000 |