FMODB ID: XRZZ8
Calculation Name: 1L2Y-A-MD53-13000ps
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 | -23156.880152 |
---|---|
FMO2-HF: Nuclear repulsion | 18554.651052 |
FMO2-HF: Total energy | -4602.229101 |
FMO2-MP2: Total energy | -4615.656203 |
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. |
-56.268 | -53.111 | 7.476 | -3.694 | -6.938 | -0.015 |
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 | 0.022 | 0.010 | 3.683 | 0.389 | 2.076 | -0.005 | -0.649 | -1.033 | -0.002 | |
4 | 4 | GLN | 0 | -0.015 | -0.010 | 2.982 | -11.724 | -10.435 | 0.399 | -0.757 | -0.931 | -0.007 | |
5 | 5 | GLN | 0 | 0.035 | 0.028 | 2.210 | -9.725 | -9.582 | 7.083 | -2.286 | -4.940 | -0.006 | |
6 | 6 | GLN | 0 | 0.020 | 0.023 | 4.987 | 3.644 | 3.682 | -0.001 | -0.002 | -0.034 | 0.000 | |
7 | 7 | GLN | 0 | 0.010 | -0.013 | 8.669 | -1.515 | -1.515 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.004 | -0.023 | 11.389 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.082 | -0.034 | 6.559 | -1.134 | -1.134 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.943 | -0.956 | 6.201 | -36.005 | -36.005 | 0.000 | 0.000 | 0.000 | 0.000 |