FMODB ID: V2KZ1
Calculation Name: 1L2Y-A-MD56-60400ps
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 | -24365.384509 |
---|---|
FMO2-HF: Nuclear repulsion | 19763.253346 |
FMO2-HF: Total energy | -4602.131163 |
FMO2-MP2: Total energy | -4615.579549 |
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. |
-44.699 | -34.704 | 18.575 | -10.921 | -17.652 | -0.042 |
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 | 0.081 | 0.033 | 2.083 | -10.761 | -5.249 | 6.565 | -5.163 | -6.914 | -0.036 | |
4 | 4 | GLN | 0 | 0.015 | -0.001 | 2.014 | -6.251 | -4.737 | 8.325 | -3.623 | -6.216 | 0.009 | |
5 | 5 | GLN | 0 | -0.026 | 0.008 | 3.827 | 3.609 | 4.160 | 0.054 | -0.252 | -0.354 | 0.001 | |
6 | 6 | GLN | 0 | -0.038 | -0.030 | 6.651 | 1.767 | 1.767 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | 0.030 | 0.044 | 5.938 | 1.672 | 1.672 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.020 | -0.018 | 5.937 | 1.103 | 1.103 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.037 | -0.024 | 2.291 | -9.488 | -7.152 | 3.632 | -1.869 | -4.100 | -0.016 | |
10 | 10 | GLN | -1 | -0.918 | -0.946 | 4.632 | -26.350 | -26.268 | -0.001 | -0.014 | -0.068 | 0.000 |