FMODB ID: Z22QN
Calculation Name: 1L2Y-A-MD55-17100ps
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 | -23380.994233 |
---|---|
FMO2-HF: Nuclear repulsion | 18778.827223 |
FMO2-HF: Total energy | -4602.16701 |
FMO2-MP2: Total energy | -4615.582321 |
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. |
-52.203 | -48.214 | 8.103 | -4.774 | -7.317 | -0.046 |
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 | 0.015 | 2.782 | 0.411 | 3.565 | 0.479 | -1.233 | -2.399 | -0.002 | |
4 | 4 | GLN | 0 | 0.071 | 0.036 | 3.515 | 3.099 | 3.268 | 0.005 | 0.104 | -0.278 | 0.000 | |
5 | 5 | GLN | 0 | -0.024 | -0.011 | 6.405 | -2.221 | -2.221 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.018 | 0.001 | 1.877 | -18.463 | -19.362 | 7.402 | -3.004 | -3.499 | -0.041 | |
7 | 7 | GLN | 0 | -0.049 | -0.027 | 5.508 | 1.808 | 1.808 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.005 | -0.009 | 4.542 | -0.074 | 0.015 | -0.001 | -0.001 | -0.087 | 0.000 | |
9 | 9 | GLN | 0 | 0.009 | -0.005 | 6.046 | -1.412 | -1.412 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.964 | -0.956 | 2.711 | -35.351 | -33.875 | 0.218 | -0.640 | -1.054 | -0.003 |