![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 633GZ
Calculation Name: 1L2Y-A-MD54-91200ps
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 | -23625.559984 |
---|---|
FMO2-HF: Nuclear repulsion | 19023.437575 |
FMO2-HF: Total energy | -4602.122409 |
FMO2-MP2: Total energy | -4615.573951 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F008506/ligand_interaction/ligand_F008506.png)
Ligand Interaction
![ligand interaction](./Kdata/F008506/ligand_interaction/ligand_interaction_F008506.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. |
-37.749 | -32.169 | 9.914 | -6.378 | -9.116 | 0.003 |
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 | 0.065 | 0.054 | 2.028 | -5.954 | -3.286 | 9.665 | -5.278 | -7.055 | 0.005 | |
4 | 4 | GLN | 0 | -0.030 | -0.023 | 2.684 | -12.015 | -9.221 | 0.249 | -1.052 | -1.991 | -0.002 | |
5 | 5 | GLN | 0 | 0.017 | 0.008 | 4.531 | -1.529 | -1.411 | 0.000 | -0.048 | -0.070 | 0.000 | |
6 | 6 | GLN | 0 | -0.071 | -0.030 | 7.389 | 4.136 | 4.136 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | 0.079 | 0.021 | 9.240 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.081 | -0.049 | 11.460 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.046 | -0.013 | 6.965 | -0.546 | -0.546 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.927 | -0.933 | 10.209 | -21.751 | -21.751 | 0.000 | 0.000 | 0.000 | 0.000 |