FMODB ID: YQYL2
Calculation Name: 1L2Y-A-MD55-56500ps
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 | -24588.704726 |
---|---|
FMO2-HF: Nuclear repulsion | 19986.508135 |
FMO2-HF: Total energy | -4602.196591 |
FMO2-MP2: Total energy | -4615.631065 |
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. |
-66.007 | -62.818 | 11.309 | -7.405 | -7.093 | -0.09 |
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 | 0.030 | 0.004 | 2.989 | -4.409 | -0.789 | 0.215 | -1.506 | -2.329 | -0.008 | |
4 | 4 | GLN | 0 | 0.029 | 0.004 | 4.898 | 0.070 | 0.121 | -0.001 | -0.004 | -0.046 | 0.000 | |
5 | 5 | GLN | 0 | 0.011 | 0.000 | 7.072 | -0.585 | -0.585 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.019 | 0.020 | 7.106 | -1.037 | -1.037 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | 0.090 | 0.043 | 1.855 | -34.650 | -35.345 | 11.096 | -5.889 | -4.512 | -0.082 | |
8 | 8 | GLN | 0 | -0.044 | -0.023 | 4.763 | -3.854 | -3.641 | -0.001 | -0.006 | -0.206 | 0.000 | |
9 | 9 | GLN | 0 | -0.056 | -0.027 | 7.799 | 3.087 | 3.087 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.974 | -0.960 | 7.542 | -24.629 | -24.629 | 0.000 | 0.000 | 0.000 | 0.000 |