FMODB ID: XRLJ8
Calculation Name: 1L2Y-A-MD49-97000ps
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 | -24991.271055 |
---|---|
FMO2-HF: Nuclear repulsion | 20389.043546 |
FMO2-HF: Total energy | -4602.227509 |
FMO2-MP2: Total energy | -4615.691553 |
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. |
-59.11 | -52.761 | 9.598 | -6.459 | -9.49 | -0.056 |
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 | 0.028 | 0.023 | 3.206 | 6.283 | 8.588 | 0.000 | -0.924 | -1.381 | 0.000 | |
4 | 4 | GLN | 0 | 0.015 | 0.014 | 2.209 | -18.313 | -15.949 | 5.512 | -3.425 | -4.452 | -0.038 | |
5 | 5 | GLN | 0 | -0.071 | -0.027 | 2.101 | -10.613 | -9.126 | 4.086 | -2.053 | -3.521 | -0.018 | |
6 | 6 | GLN | 0 | 0.017 | 0.007 | 4.797 | 6.383 | 6.646 | 0.001 | -0.037 | -0.227 | 0.000 | |
7 | 7 | GLN | 0 | 0.024 | 0.037 | 7.548 | 1.512 | 1.512 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.032 | -0.020 | 8.731 | 0.435 | 0.435 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.031 | -0.048 | 4.489 | -15.059 | -15.129 | -0.001 | -0.020 | 0.091 | 0.000 | |
10 | 10 | GLN | -1 | -0.902 | -0.934 | 8.096 | -29.738 | -29.738 | 0.000 | 0.000 | 0.000 | 0.000 |