FMODB ID: P4KVN
Calculation Name: 1L2Y-A-MD50-66700ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-09
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 | -23127.833154 |
---|---|
FMO2-HF: Nuclear repulsion | 18525.666841 |
FMO2-HF: Total energy | -4602.166313 |
FMO2-MP2: Total energy | -4615.609486 |
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. |
-33.837 | -26.607 | 2.695 | -3.685 | -6.24 | -0.009 |
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 | 0.072 | 0.030 | 3.199 | 4.017 | 7.387 | 0.144 | -1.487 | -2.027 | -0.001 | |
4 | 4 | GLN | 0 | 0.003 | 0.004 | 2.951 | -3.621 | -1.853 | 2.055 | -1.032 | -2.790 | 0.004 | |
5 | 5 | GLN | 0 | 0.000 | -0.006 | 3.639 | -2.486 | -2.453 | 0.024 | 0.169 | -0.227 | 0.001 | |
6 | 6 | GLN | 0 | -0.018 | 0.020 | 2.776 | -7.888 | -5.829 | 0.472 | -1.335 | -1.196 | -0.013 | |
7 | 7 | GLN | 0 | 0.015 | -0.011 | 6.571 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.029 | -0.021 | 6.333 | -5.468 | -5.468 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.035 | -0.023 | 9.525 | 1.709 | 1.709 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.897 | -0.918 | 10.423 | -19.861 | -19.861 | 0.000 | 0.000 | 0.000 | 0.000 |