FMODB ID: GQVK1
Calculation Name: 1L2Y-A-MD57-98200ps
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 | -23908.068532 |
---|---|
FMO2-HF: Nuclear repulsion | 19305.805424 |
FMO2-HF: Total energy | -4602.263107 |
FMO2-MP2: Total energy | -4615.721018 |
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. |
-104.008 | -94.625 | 18.066 | -11.683 | -15.767 | -0.101 |
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 | 0.048 | 0.004 | 2.779 | -2.636 | -0.127 | 0.417 | -1.353 | -1.573 | -0.012 | |
4 | 4 | GLN | 0 | 0.021 | 0.023 | 4.832 | 1.440 | 1.553 | -0.001 | -0.007 | -0.105 | 0.000 | |
5 | 5 | GLN | 0 | -0.004 | -0.013 | 6.511 | -1.817 | -1.817 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.020 | 0.009 | 2.323 | -5.698 | -2.829 | 3.865 | -2.196 | -4.538 | 0.016 | |
7 | 7 | GLN | 0 | 0.019 | 0.024 | 3.395 | 2.129 | 3.463 | 0.048 | -0.423 | -0.959 | -0.004 | |
8 | 8 | GLN | 0 | -0.017 | -0.059 | 1.856 | -67.703 | -65.385 | 13.713 | -7.663 | -8.368 | -0.100 | |
9 | 9 | GLN | 0 | -0.024 | 0.017 | 3.559 | 3.679 | 3.919 | 0.024 | -0.041 | -0.224 | -0.001 | |
10 | 10 | GLN | -1 | -0.880 | -0.934 | 6.419 | -33.402 | -33.402 | 0.000 | 0.000 | 0.000 | 0.000 |