
FMODB ID: P433N
Calculation Name: 1L2Y-A-MD4-13600ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1L2Y
Chain ID: A
Base Structure: MD
Registration Date: 2018-03-06
Reference:
Apendix: None
Modeling method
Optimization | BaseStructure_original |
---|---|
Restraint | BaseStructure_original |
Protonation | BaseStructure_original |
Complement | BaseStructure_original |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20171117 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 20 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -54962.452658 |
---|---|
FMO2-HF: Nuclear repulsion | 47523.461445 |
FMO2-HF: Total energy | -7438.991213 |
FMO2-MP2: Total energy | -7461.297512 |
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:ASN)
Summations of interaction energy for
fragment #1(:1:ASN)
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. |
29.786 | 33.041 | 0.68 | -1.176 | -2.76 | -0.006 |
Interaction energy analysis for fragmet #1(:1:ASN)
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 | TYR | 0 | 0.132 | 0.071 | 3.751 | 4.701 | 5.971 | -0.003 | -0.448 | -0.819 | -0.001 | |
4 | 4 | ILE | 0 | -0.012 | -0.004 | 2.718 | 3.295 | 4.611 | 0.681 | -0.468 | -1.530 | -0.004 | |
5 | 5 | GLN | 0 | 0.001 | -0.020 | 3.695 | -1.769 | -1.100 | 0.002 | -0.260 | -0.411 | -0.001 | |
6 | 6 | TRP | 0 | 0.015 | 0.032 | 6.164 | 3.566 | 3.566 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | 0.008 | -0.007 | 7.123 | 3.032 | 3.032 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.899 | 0.946 | 6.908 | 38.190 | 38.190 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.808 | -0.862 | 10.234 | -26.202 | -26.202 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.018 | -0.013 | 12.421 | 2.131 | 2.131 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | 0.000 | 0.008 | 12.589 | 1.050 | 1.050 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.068 | -0.013 | 13.321 | 0.406 | 0.406 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.035 | -0.032 | 16.582 | 0.726 | 0.726 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.009 | 0.017 | 14.449 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.028 | -0.001 | 16.532 | 0.676 | 0.676 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.833 | 0.894 | 9.214 | 29.280 | 29.280 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.045 | 0.035 | 15.433 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.069 | -0.047 | 11.194 | -1.135 | -1.135 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.038 | -0.013 | 7.547 | 0.580 | 0.580 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.936 | -0.959 | 9.498 | -28.636 | -28.636 | 0.000 | 0.000 | 0.000 | 0.000 |