FMODB ID: 2KM3R
Calculation Name: 1L2Y-A-MD57-87300ps
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 | -23908.49577 |
---|---|
FMO2-HF: Nuclear repulsion | 19306.251515 |
FMO2-HF: Total energy | -4602.244255 |
FMO2-MP2: Total energy | -4615.682696 |
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. |
-101.775 | -89.127 | 13.831 | -10.824 | -15.651 | -0.115 |
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 | 0.007 | 0.004 | 3.114 | -6.850 | -4.467 | 0.178 | -0.942 | -1.618 | -0.005 | |
4 | 4 | GLN | 0 | 0.007 | -0.011 | 4.567 | 4.257 | 4.415 | -0.001 | -0.008 | -0.148 | 0.000 | |
5 | 5 | GLN | 0 | -0.005 | -0.014 | 6.374 | -3.033 | -3.033 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.013 | 0.010 | 2.150 | -11.516 | -10.629 | 4.150 | -1.891 | -3.146 | -0.016 | |
7 | 7 | GLN | 0 | 0.004 | 0.020 | 2.548 | -7.874 | -5.714 | 1.422 | -1.289 | -2.291 | -0.018 | |
8 | 8 | GLN | 0 | 0.045 | -0.002 | 2.367 | -53.403 | -46.705 | 8.077 | -6.584 | -8.191 | -0.075 | |
9 | 9 | GLN | 0 | 0.003 | 0.021 | 3.820 | 2.125 | 2.487 | 0.005 | -0.110 | -0.257 | -0.001 | |
10 | 10 | GLN | -1 | -0.933 | -0.954 | 6.629 | -25.481 | -25.481 | 0.000 | 0.000 | 0.000 | 0.000 |