FMODB ID: MMLNZ
Calculation Name: 1L2Y-A-MD57-69500ps
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 | -24638.85762 |
---|---|
FMO2-HF: Nuclear repulsion | 20036.663488 |
FMO2-HF: Total energy | -4602.194132 |
FMO2-MP2: Total energy | -4615.644139 |
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. |
-93.209 | -83.504 | 15.761 | -10.582 | -14.883 | -0.11 |
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 | 0.073 | 0.020 | 3.003 | -0.258 | 2.398 | 0.119 | -1.147 | -1.628 | -0.007 | |
4 | 4 | GLN | 0 | 0.012 | 0.027 | 5.711 | 3.177 | 3.177 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.018 | -0.004 | 5.112 | -3.989 | -3.978 | -0.001 | -0.002 | -0.007 | 0.000 | |
6 | 6 | GLN | 0 | 0.005 | 0.024 | 3.167 | -1.379 | 0.750 | 0.337 | -0.755 | -1.712 | 0.006 | |
7 | 7 | GLN | 0 | 0.022 | 0.036 | 3.080 | -8.965 | -6.108 | 1.561 | -1.724 | -2.694 | -0.019 | |
8 | 8 | GLN | 0 | 0.007 | -0.056 | 1.872 | -58.227 | -56.052 | 13.735 | -7.172 | -8.737 | -0.090 | |
9 | 9 | GLN | 0 | -0.048 | -0.045 | 3.328 | 0.016 | -0.107 | 0.010 | 0.218 | -0.105 | 0.000 | |
10 | 10 | GLN | -1 | -0.887 | -0.903 | 6.620 | -23.584 | -23.584 | 0.000 | 0.000 | 0.000 | 0.000 |