FMODB ID: 8J23Y
Calculation Name: 1L2Y-A-MD55-56100ps
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 | -24356.08696 |
---|---|
FMO2-HF: Nuclear repulsion | 19753.989576 |
FMO2-HF: Total energy | -4602.097384 |
FMO2-MP2: Total energy | -4615.551191 |
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. |
-37.879 | -30.278 | 3.218 | -4.156 | -6.662 | -0.041 |
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 | 0.064 | 0.025 | 2.672 | -6.602 | -3.787 | 0.520 | -1.487 | -1.848 | -0.013 | |
4 | 4 | GLN | 0 | -0.007 | -0.010 | 5.272 | 2.877 | 3.036 | -0.001 | -0.005 | -0.153 | 0.000 | |
5 | 5 | GLN | 0 | 0.068 | 0.040 | 2.261 | -10.697 | -9.225 | 1.924 | -1.322 | -2.074 | -0.017 | |
6 | 6 | GLN | 0 | 0.035 | 0.005 | 4.156 | 3.005 | 3.102 | -0.001 | -0.016 | -0.080 | 0.000 | |
7 | 7 | GLN | 0 | -0.024 | 0.003 | 4.526 | -1.600 | -1.482 | -0.001 | -0.008 | -0.109 | 0.000 | |
8 | 8 | GLN | 0 | -0.051 | -0.054 | 2.557 | -8.711 | -5.771 | 0.777 | -1.318 | -2.398 | -0.011 | |
9 | 9 | GLN | 0 | -0.080 | -0.048 | 6.511 | 2.144 | 2.144 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.926 | -0.913 | 9.117 | -18.295 | -18.295 | 0.000 | 0.000 | 0.000 | 0.000 |