FMODB ID: ZY78N
Calculation Name: 1EGP-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1EGP
Chain ID: A
UniProt ID: P01051
Base Structure: X-ray
Registration Date: 2023-03-13
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptAll |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 39 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -155873.894449 |
---|---|
FMO2-HF: Nuclear repulsion | 140426.665906 |
FMO2-HF: Total energy | -15447.228544 |
FMO2-MP2: Total energy | -15493.71925 |
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(A:7:LEU)
Summations of interaction energy for
fragment #1(A:7:LEU)
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. |
-0.241 | 1.357 | -0.02 | -0.819 | -0.76 | 0.002 |
Interaction energy analysis for fragmet #1(A:7:LEU)
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 | A | 9 | SER | 0 | 0.000 | 0.007 | 3.879 | -0.440 | 1.158 | -0.020 | -0.819 | -0.760 | 0.002 |
4 | A | 10 | PHE | 0 | 0.010 | 0.001 | 6.961 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 11 | PRO | 0 | 0.056 | 0.031 | 10.354 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 12 | GLU | -1 | -0.730 | -0.841 | 12.650 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 13 | VAL | 0 | -0.026 | -0.015 | 14.186 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 14 | VAL | 0 | -0.018 | -0.004 | 15.224 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 15 | GLY | 0 | 0.019 | 0.012 | 17.818 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 16 | LYS | 1 | 0.815 | 0.919 | 18.542 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 17 | THR | 0 | 0.012 | -0.005 | 21.726 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 18 | VAL | 0 | 0.049 | 0.005 | 20.757 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 19 | ASP | -1 | -0.840 | -0.908 | 21.219 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 20 | GLN | 0 | 0.083 | 0.044 | 22.625 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 21 | ALA | 0 | 0.002 | 0.006 | 17.452 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 22 | ARG | 1 | 0.892 | 0.942 | 18.126 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 23 | GLU | -1 | -0.962 | -0.960 | 19.822 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 24 | TYR | 0 | -0.054 | -0.057 | 14.177 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 25 | PHE | 0 | 0.019 | -0.021 | 11.503 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 26 | THR | 0 | -0.036 | -0.030 | 16.224 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 27 | LEU | 0 | -0.037 | -0.010 | 18.924 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 28 | HIS | 0 | -0.029 | -0.017 | 15.288 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 29 | TYR | 0 | -0.073 | -0.051 | 10.816 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 30 | PRO | 0 | 0.052 | 0.038 | 13.439 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 31 | GLN | 0 | -0.009 | 0.003 | 10.408 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 32 | TYR | 0 | -0.042 | -0.026 | 6.652 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 33 | ASN | 0 | 0.022 | 0.024 | 11.776 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 34 | VAL | 0 | -0.004 | -0.002 | 12.484 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 35 | TYR | 0 | -0.038 | -0.025 | 14.191 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 36 | PHE | 0 | -0.024 | -0.018 | 15.755 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 37 | LEU | 0 | 0.004 | -0.003 | 16.703 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 38 | PRO | 0 | -0.029 | -0.006 | 19.834 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 39 | GLU | -1 | -0.792 | -0.877 | 20.130 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 40 | GLY | 0 | -0.047 | -0.029 | 22.436 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 41 | SER | 0 | -0.068 | -0.042 | 23.011 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 42 | PRO | 0 | -0.015 | -0.007 | 25.728 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 43 | VAL | 0 | 0.041 | 0.002 | 24.865 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 44 | THR | 0 | -0.048 | -0.017 | 24.761 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 45 | LEU | 0 | -0.018 | 0.003 | 25.315 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |