FMODB ID: X6NLZ
Calculation Name: 1L2Y-A-MD4-50300ps
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:
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 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -54961.133102 |
---|---|
FMO2-HF: Nuclear repulsion | 47522.147567 |
FMO2-HF: Total energy | -7438.985535 |
FMO2-MP2: Total energy | -7461.32759 |
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. |
0.977 | 4.018 | 9.025 | -4.511 | -7.555 | 0.033 |
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 | 0.073 | 0.050 | 2.461 | 5.460 | 8.325 | 2.764 | -2.125 | -3.504 | 0.011 | |
4 | 4 | ILE | 0 | 0.010 | -0.016 | 2.015 | -6.335 | -6.391 | 6.241 | -2.282 | -3.903 | 0.021 | |
5 | 5 | GLN | 0 | -0.031 | -0.003 | 3.902 | -1.054 | -0.822 | 0.020 | -0.104 | -0.148 | 0.001 | |
6 | 6 | TRP | 0 | 0.051 | 0.030 | 5.987 | 1.739 | 1.739 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | -0.041 | -0.042 | 5.967 | 2.006 | 2.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.917 | 0.950 | 8.152 | 29.394 | 29.394 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.778 | -0.859 | 10.154 | -22.994 | -22.994 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | -0.013 | -0.010 | 11.555 | 1.403 | 1.403 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | -0.016 | 0.001 | 10.096 | 0.788 | 0.788 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.021 | -0.031 | 11.106 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.017 | 0.025 | 13.965 | 0.791 | 0.791 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.051 | -0.021 | 12.693 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.074 | 0.019 | 14.827 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.725 | 0.864 | 9.063 | 25.246 | 25.246 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.065 | 0.027 | 13.388 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.012 | 0.008 | 9.108 | -1.159 | -1.159 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.048 | -0.037 | 5.760 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.947 | -0.952 | 7.136 | -34.876 | -34.876 | 0.000 | 0.000 | 0.000 | 0.000 |