FMODB ID: MMM7Z
Calculation Name: 1L2Y-A-MD55-17500ps
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 | -24070.214365 |
---|---|
FMO2-HF: Nuclear repulsion | 19468.040355 |
FMO2-HF: Total energy | -4602.17401 |
FMO2-MP2: Total energy | -4615.60721 |
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. |
-119.77 | -115.817 | 30.312 | -15.6 | -18.668 | -0.112 |
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 | 0.084 | 0.041 | 3.283 | 6.418 | 9.792 | 0.331 | -1.298 | -2.408 | 0.000 | |
4 | 4 | GLN | 0 | 0.063 | 0.056 | 4.688 | 1.477 | 1.574 | -0.001 | -0.006 | -0.091 | 0.000 | |
5 | 5 | GLN | 0 | -0.036 | -0.046 | 6.661 | -2.665 | -2.665 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.020 | 0.013 | 2.087 | -29.000 | -27.390 | 2.950 | -2.176 | -2.384 | -0.034 | |
7 | 7 | GLN | 0 | -0.001 | -0.007 | 5.674 | 2.976 | 2.976 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.009 | -0.016 | 2.090 | -32.026 | -29.663 | 6.509 | -3.853 | -5.019 | -0.035 | |
9 | 9 | GLN | 0 | 0.049 | 0.050 | 1.701 | -18.734 | -23.462 | 14.252 | -5.831 | -3.694 | -0.056 | |
10 | 10 | GLN | -1 | -0.953 | -0.948 | 2.179 | -48.216 | -46.979 | 6.271 | -2.436 | -5.072 | 0.013 |