FMODB ID: 3NMYL
Calculation Name: 1L2Y-A-MD57-95800ps
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 | -23954.687394 |
---|---|
FMO2-HF: Nuclear repulsion | 19352.46551 |
FMO2-HF: Total energy | -4602.221884 |
FMO2-MP2: Total energy | -4615.661386 |
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. |
-109.911 | -106.19 | 23.528 | -11.65 | -15.6 | -0.118 |
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 | 0.022 | 0.011 | 2.909 | -2.009 | 0.682 | 0.203 | -1.338 | -1.557 | -0.007 | |
4 | 4 | GLN | 0 | 0.033 | -0.003 | 5.309 | 1.701 | 1.840 | -0.001 | -0.002 | -0.136 | 0.000 | |
5 | 5 | GLN | 0 | 0.018 | 0.006 | 6.266 | -3.364 | -3.364 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.006 | 0.009 | 2.893 | -3.392 | -2.288 | 0.107 | -0.384 | -0.827 | 0.000 | |
7 | 7 | GLN | 0 | 0.021 | 0.041 | 1.833 | -13.191 | -16.657 | 11.115 | -4.059 | -3.590 | -0.046 | |
8 | 8 | GLN | 0 | -0.001 | -0.018 | 2.157 | -29.045 | -25.691 | 6.294 | -3.775 | -5.873 | -0.025 | |
9 | 9 | GLN | 0 | -0.057 | -0.042 | 2.303 | -21.683 | -21.869 | 5.811 | -2.083 | -3.541 | -0.040 | |
10 | 10 | GLN | -1 | -0.878 | -0.915 | 4.622 | -38.928 | -38.843 | -0.001 | -0.009 | -0.076 | 0.000 |