FMODB ID: KRV13
Calculation Name: 1L2Y-A-MD57-98800ps
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 | -23978.855298 |
---|---|
FMO2-HF: Nuclear repulsion | 19376.593417 |
FMO2-HF: Total energy | -4602.261881 |
FMO2-MP2: Total energy | -4615.688374 |
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. |
-75.317 | -66.524 | 10.123 | -7.411 | -11.509 | -0.069 |
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 | 0.062 | 0.022 | 3.284 | -3.491 | -1.932 | 0.032 | -0.741 | -0.851 | -0.002 | |
4 | 4 | GLN | 0 | 0.025 | 0.021 | 6.039 | 3.258 | 3.258 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | -0.063 | -0.044 | 5.767 | -4.653 | -4.653 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.043 | 0.030 | 2.689 | -6.428 | -5.249 | 0.264 | -0.303 | -1.141 | -0.001 | |
7 | 7 | GLN | 0 | 0.029 | 0.018 | 2.398 | -20.337 | -18.377 | 4.376 | -2.483 | -3.853 | -0.034 | |
8 | 8 | GLN | 0 | -0.020 | -0.041 | 2.374 | -22.116 | -18.467 | 5.408 | -3.889 | -5.168 | -0.031 | |
9 | 9 | GLN | 0 | -0.029 | 0.008 | 3.406 | 10.925 | 11.305 | 0.044 | 0.008 | -0.433 | -0.001 | |
10 | 10 | GLN | -1 | -0.899 | -0.936 | 5.067 | -32.475 | -32.409 | -0.001 | -0.003 | -0.063 | 0.000 |