FMODB ID: 6387Z
Calculation Name: 1L2Y-A-MD58-95200ps
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 | -24964.940328 |
---|---|
FMO2-HF: Nuclear repulsion | 20362.741544 |
FMO2-HF: Total energy | -4602.198784 |
FMO2-MP2: Total energy | -4615.658985 |
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. |
-77.948 | -71.115 | 16.459 | -9.533 | -13.757 | -0.069 |
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 | 0.056 | 0.028 | 2.132 | -15.016 | -12.609 | 4.236 | -3.108 | -3.535 | -0.028 | |
4 | 4 | GLN | 0 | 0.018 | 0.005 | 5.427 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.036 | -0.006 | 7.708 | -1.526 | -1.526 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.004 | 0.031 | 2.201 | -9.239 | -7.217 | 4.564 | -2.659 | -3.927 | 0.001 | |
7 | 7 | GLN | 0 | 0.019 | -0.014 | 1.979 | -25.275 | -24.286 | 6.229 | -3.113 | -4.104 | -0.037 | |
8 | 8 | GLN | 0 | -0.059 | -0.040 | 3.633 | 2.569 | 2.658 | 0.002 | 0.131 | -0.222 | 0.000 | |
9 | 9 | GLN | 0 | -0.040 | -0.003 | 4.906 | 4.953 | 4.953 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.956 | -0.959 | 2.353 | -34.189 | -32.863 | 1.428 | -0.784 | -1.969 | -0.005 |