FMODB ID: 7JG3K
Calculation Name: 1L2Y-A-MD55-21400ps
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 | -22826.900867 |
---|---|
FMO2-HF: Nuclear repulsion | 18224.672421 |
FMO2-HF: Total energy | -4602.228445 |
FMO2-MP2: Total energy | -4615.647506 |
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. |
-93.262 | -85.957 | 23.165 | -14.365 | -16.107 | -0.104 |
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 | 0.025 | 0.005 | 3.832 | -1.442 | 0.492 | 0.013 | -0.736 | -1.212 | 0.000 | |
4 | 4 | GLN | 0 | 0.034 | 0.029 | 5.400 | 2.891 | 3.085 | -0.001 | -0.006 | -0.186 | 0.000 | |
5 | 5 | GLN | 0 | -0.003 | -0.006 | 6.714 | -1.894 | -1.894 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.003 | -0.004 | 2.315 | -24.959 | -21.413 | 4.667 | -3.726 | -4.487 | -0.012 | |
7 | 7 | GLN | 0 | -0.026 | 0.005 | 1.810 | -14.406 | -17.548 | 13.312 | -5.691 | -4.480 | -0.036 | |
8 | 8 | GLN | 0 | 0.069 | 0.039 | 1.995 | -31.027 | -26.346 | 5.174 | -4.182 | -5.674 | -0.056 | |
9 | 9 | GLN | 0 | -0.045 | -0.046 | 4.468 | 0.353 | 0.445 | 0.000 | -0.024 | -0.068 | 0.000 | |
10 | 10 | GLN | -1 | -0.897 | -0.908 | 7.998 | -22.778 | -22.778 | 0.000 | 0.000 | 0.000 | 0.000 |