FMODB ID: 2KK4R
Calculation Name: 1L2Y-A-MD54-93300ps
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 | -25085.117542 |
---|---|
FMO2-HF: Nuclear repulsion | 20482.972346 |
FMO2-HF: Total energy | -4602.145197 |
FMO2-MP2: Total energy | -4615.608317 |
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. |
-32.242 | -25.66 | 6.004 | -3.963 | -8.624 | 0.007 |
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 | 0.106 | 0.072 | 2.185 | -9.970 | -6.354 | 3.522 | -2.634 | -4.504 | 0.011 | |
4 | 4 | GLN | 0 | -0.006 | -0.007 | 2.324 | -0.717 | 1.198 | 2.476 | -1.092 | -3.299 | -0.003 | |
5 | 5 | GLN | 0 | -0.071 | -0.020 | 3.138 | -5.462 | -4.625 | 0.007 | -0.223 | -0.622 | -0.001 | |
6 | 6 | GLN | 0 | 0.006 | -0.005 | 5.002 | 6.367 | 6.581 | -0.001 | -0.014 | -0.199 | 0.000 | |
7 | 7 | GLN | 0 | 0.019 | -0.012 | 8.443 | -1.707 | -1.707 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.012 | 0.021 | 10.117 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.102 | -0.070 | 6.355 | 3.389 | 3.389 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.961 | -0.955 | 6.769 | -23.771 | -23.771 | 0.000 | 0.000 | 0.000 | 0.000 |