FMODB ID: LLM49
Calculation Name: 1L2Y-A-MD54-69700ps
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 | -25032.177783 |
---|---|
FMO2-HF: Nuclear repulsion | 20429.982964 |
FMO2-HF: Total energy | -4602.194818 |
FMO2-MP2: Total energy | -4615.648992 |
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. |
-49.943 | -38.996 | 7.378 | -7.278 | -11.045 | -0.043 |
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 | 0.098 | 0.058 | 2.428 | -7.304 | -2.079 | 1.037 | -2.534 | -3.727 | -0.008 | |
4 | 4 | GLN | 0 | -0.011 | -0.002 | 2.508 | 2.063 | 5.101 | 3.669 | -1.886 | -4.821 | 0.003 | |
5 | 5 | GLN | 0 | 0.096 | 0.047 | 4.292 | -3.492 | -3.404 | 0.000 | -0.026 | -0.062 | 0.000 | |
6 | 6 | GLN | 0 | 0.042 | 0.023 | 4.762 | 4.232 | 4.364 | -0.001 | -0.007 | -0.123 | 0.000 | |
7 | 7 | GLN | 0 | -0.097 | -0.073 | 2.286 | -27.905 | -25.441 | 2.673 | -2.825 | -2.312 | -0.038 | |
8 | 8 | GLN | 0 | -0.054 | -0.028 | 6.266 | 2.086 | 2.086 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.059 | -0.030 | 7.979 | 4.000 | 4.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.938 | -0.931 | 7.953 | -23.623 | -23.623 | 0.000 | 0.000 | 0.000 | 0.000 |