FMODB ID: KRKV3
Calculation Name: 1L2Y-A-MD56-96800ps
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 | -23180.920327 |
---|---|
FMO2-HF: Nuclear repulsion | 18578.701424 |
FMO2-HF: Total energy | -4602.218903 |
FMO2-MP2: Total energy | -4615.638512 |
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. |
-53.93 | -48.335 | 16.554 | -9.647 | -12.502 | -0.087 |
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 | 0.038 | 0.004 | 2.751 | -6.651 | -4.262 | 0.509 | -1.162 | -1.735 | -0.008 | |
4 | 4 | GLN | 0 | 0.086 | 0.046 | 5.303 | 1.681 | 1.865 | -0.001 | -0.007 | -0.175 | 0.000 | |
5 | 5 | GLN | 0 | -0.037 | -0.020 | 2.271 | -11.826 | -9.473 | 4.494 | -3.239 | -3.608 | -0.028 | |
6 | 6 | GLN | 0 | -0.002 | -0.015 | 1.855 | -20.644 | -22.656 | 10.018 | -3.836 | -4.171 | -0.052 | |
7 | 7 | GLN | 0 | 0.005 | 0.014 | 2.354 | 1.062 | 3.609 | 1.525 | -1.340 | -2.732 | 0.001 | |
8 | 8 | GLN | 0 | 0.020 | 0.004 | 3.823 | 1.563 | 1.697 | 0.009 | -0.063 | -0.081 | 0.000 | |
9 | 9 | GLN | 0 | -0.030 | -0.015 | 7.626 | -0.636 | -0.636 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.941 | -0.949 | 8.587 | -18.479 | -18.479 | 0.000 | 0.000 | 0.000 | 0.000 |