FMODB ID: 9YY52
Calculation Name: 1L2Y-A-MD55-19600ps
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 | -23577.907542 |
---|---|
FMO2-HF: Nuclear repulsion | 18975.638713 |
FMO2-HF: Total energy | -4602.26883 |
FMO2-MP2: Total energy | -4615.714433 |
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. |
-128.599 | -112.734 | 15.65 | -13.798 | -17.717 | -0.084 |
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 | 0.021 | 0.006 | 3.160 | -7.246 | -4.332 | 0.203 | -1.591 | -1.526 | -0.004 | |
4 | 4 | GLN | 0 | 0.048 | 0.036 | 5.193 | 3.185 | 3.332 | -0.001 | -0.004 | -0.142 | 0.000 | |
5 | 5 | GLN | 0 | -0.052 | -0.035 | 5.673 | -2.117 | -2.117 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.001 | 0.014 | 2.546 | -14.532 | -11.668 | 2.865 | -2.256 | -3.474 | -0.003 | |
7 | 7 | GLN | 0 | 0.064 | 0.031 | 2.082 | -14.052 | -12.131 | 4.498 | -3.158 | -3.260 | -0.034 | |
8 | 8 | GLN | 0 | -0.032 | -0.012 | 2.286 | -30.911 | -27.127 | 6.383 | -4.440 | -5.728 | -0.015 | |
9 | 9 | GLN | 0 | -0.013 | -0.014 | 2.480 | -8.919 | -6.455 | 1.411 | -1.563 | -2.312 | -0.020 | |
10 | 10 | GLN | -1 | -0.916 | -0.944 | 3.105 | -54.007 | -52.236 | 0.291 | -0.786 | -1.275 | -0.008 |