![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: KR943
Calculation Name: 1L2Y-A-MD55-90800ps
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 | -23880.909941 |
---|---|
FMO2-HF: Nuclear repulsion | 19278.612423 |
FMO2-HF: Total energy | -4602.297518 |
FMO2-MP2: Total energy | -4615.723858 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F009502/ligand_interaction/ligand_F009502.png)
Ligand Interaction
![ligand interaction](./Kdata/F009502/ligand_interaction/ligand_interaction_F009502.png)
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. |
-135.068 | -125.433 | 9.054 | -9.78 | -8.908 | -0.129 |
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 | -0.012 | -0.009 | 2.662 | 0.006 | 2.861 | 0.677 | -1.280 | -2.252 | -0.014 | |
4 | 4 | GLN | 0 | -0.032 | -0.014 | 5.326 | 3.347 | 3.445 | -0.001 | -0.005 | -0.091 | 0.000 | |
5 | 5 | GLN | 0 | 0.037 | 0.000 | 7.657 | 3.323 | 3.323 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.046 | -0.013 | 8.633 | 3.073 | 3.073 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | 0.097 | 0.045 | 8.200 | -4.229 | -4.229 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.008 | -0.001 | 9.462 | -1.355 | -1.355 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.070 | -0.034 | 5.112 | -6.636 | -6.636 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.798 | -0.894 | 1.995 | -132.597 | -125.915 | 8.378 | -8.495 | -6.565 | -0.115 |