FMODB ID: GQNN1
Calculation Name: 1L2Y-A-MD55-26200ps
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 | -24149.122622 |
---|---|
FMO2-HF: Nuclear repulsion | 19546.939715 |
FMO2-HF: Total energy | -4602.182907 |
FMO2-MP2: Total energy | -4615.62394 |
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. |
-69.607 | -66.765 | 10.917 | -6.783 | -6.978 | -0.074 |
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 | 0.123 | 0.073 | 3.186 | 0.945 | 3.495 | 0.087 | -1.122 | -1.516 | -0.006 | |
4 | 4 | GLN | 0 | -0.023 | -0.012 | 5.112 | 5.973 | 6.107 | -0.001 | -0.005 | -0.129 | 0.000 | |
5 | 5 | GLN | 0 | -0.017 | -0.016 | 8.183 | -1.235 | -1.235 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.057 | -0.040 | 4.823 | -1.648 | -1.648 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | 0.041 | 0.038 | 4.285 | -6.525 | -6.407 | -0.001 | -0.012 | -0.105 | 0.000 | |
8 | 8 | GLN | 0 | -0.021 | -0.005 | 6.024 | -1.400 | -1.400 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.066 | -0.033 | 3.198 | 4.849 | 5.067 | 0.014 | -0.057 | -0.175 | 0.000 | |
10 | 10 | GLN | -1 | -0.845 | -0.894 | 1.793 | -70.566 | -70.744 | 10.818 | -5.587 | -5.053 | -0.068 |