FMODB ID: P7K5K
Calculation Name: 1L2Y-A-MD49-83400ps
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 | -25183.969187 |
---|---|
FMO2-HF: Nuclear repulsion | 20581.80751 |
FMO2-HF: Total energy | -4602.161677 |
FMO2-MP2: Total energy | -4615.652878 |
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. |
-58.498 | -60.951 | 30.655 | -12.973 | -15.228 | -0.021 |
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 | 0.078 | 0.028 | 1.904 | -4.430 | -3.043 | 8.353 | -4.361 | -5.379 | 0.025 | |
4 | 4 | GLN | 0 | 0.000 | -0.013 | 2.242 | -23.643 | -21.145 | 5.204 | -3.037 | -4.664 | -0.042 | |
5 | 5 | GLN | 0 | -0.028 | 0.000 | 3.129 | 9.377 | 10.045 | 0.008 | -0.159 | -0.517 | 0.000 | |
6 | 6 | GLN | 0 | -0.041 | -0.008 | 6.101 | 2.836 | 2.836 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | -0.054 | -0.027 | 6.323 | 4.553 | 4.553 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | 0.000 | -0.012 | 6.056 | 1.472 | 1.472 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.060 | -0.027 | 1.863 | -18.823 | -25.862 | 17.091 | -5.412 | -4.640 | -0.004 | |
10 | 10 | GLN | -1 | -0.874 | -0.924 | 5.148 | -29.840 | -29.807 | -0.001 | -0.004 | -0.028 | 0.000 |