FMODB ID: V2YZ1
Calculation Name: 1L2Y-A-MD57-80400ps
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 | -24332.656665 |
---|---|
FMO2-HF: Nuclear repulsion | 19730.426374 |
FMO2-HF: Total energy | -4602.230291 |
FMO2-MP2: Total energy | -4615.657925 |
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. |
-109.489 | -95.96 | 9.789 | -10.312 | -13.008 | -0.112 |
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 | 0.035 | 0.020 | 2.958 | -0.970 | 1.253 | 0.168 | -0.938 | -1.453 | -0.006 | |
4 | 4 | GLN | 0 | 0.045 | 0.026 | 5.537 | 1.157 | 1.157 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | -0.024 | -0.021 | 6.635 | -1.823 | -1.823 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.038 | 0.018 | 2.838 | -2.200 | -1.248 | 0.148 | -0.297 | -0.803 | 0.001 | |
7 | 7 | GLN | 0 | -0.001 | 0.014 | 2.208 | -17.638 | -13.889 | 2.596 | -2.973 | -3.372 | -0.042 | |
8 | 8 | GLN | 0 | 0.047 | 0.016 | 2.144 | -24.952 | -21.135 | 2.748 | -3.265 | -3.301 | -0.028 | |
9 | 9 | GLN | 0 | -0.063 | -0.042 | 2.317 | -25.994 | -23.560 | 4.129 | -2.731 | -3.832 | -0.036 | |
10 | 10 | GLN | -1 | -0.890 | -0.939 | 3.919 | -37.069 | -36.715 | 0.000 | -0.108 | -0.247 | -0.001 |