FMODB ID: PJK19
Calculation Name: 1L2Y-A-MD50-33900ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-09
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 | -24137.697971 |
---|---|
FMO2-HF: Nuclear repulsion | 19535.559092 |
FMO2-HF: Total energy | -4602.138879 |
FMO2-MP2: Total energy | -4615.579886 |
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. |
-48.731 | -46.402 | 6.063 | -3.458 | -4.937 | 0.014 |
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 | 0.037 | 0.023 | 3.251 | 7.344 | 9.545 | -0.003 | -1.009 | -1.189 | -0.004 | |
4 | 4 | GLN | 0 | -0.008 | 0.007 | 3.392 | -4.610 | -3.886 | 0.022 | -0.313 | -0.434 | -0.002 | |
5 | 5 | GLN | 0 | 0.045 | 0.026 | 5.914 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.027 | 0.000 | 3.656 | -1.964 | -1.265 | 0.009 | -0.178 | -0.531 | 0.001 | |
7 | 7 | GLN | 0 | -0.011 | 0.006 | 4.621 | -0.428 | -0.273 | -0.001 | -0.002 | -0.153 | 0.000 | |
8 | 8 | GLN | 0 | -0.051 | -0.035 | 5.775 | 3.369 | 3.369 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.043 | -0.038 | 4.441 | -6.634 | -6.502 | -0.001 | -0.014 | -0.117 | 0.000 | |
10 | 10 | GLN | -1 | -0.957 | -0.952 | 1.990 | -45.583 | -47.165 | 6.037 | -1.942 | -2.513 | 0.019 |