FMODB ID: 76GVK
Calculation Name: 1XHM-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1XHM
Chain ID: B
UniProt ID: P62871
Base Structure: X-ray
Registration Date: 2023-09-21
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 | OptHSide |
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 | 46 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -159782.616188 |
---|---|
FMO2-HF: Nuclear repulsion | 141614.050062 |
FMO2-HF: Total energy | -18168.566126 |
FMO2-MP2: Total energy | -18219.790356 |
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(B:7:ALA)
Summations of interaction energy for
fragment #1(B:7:ALA)
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. |
-5.42 | -1.759 | 0.648 | -1.663 | -2.646 | 0.012 |
Interaction energy analysis for fragmet #1(B:7:ALA)
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 | B | 9 | ILE | 0 | 0.053 | 0.006 | 3.048 | -3.784 | -0.304 | 0.649 | -1.638 | -2.490 | 0.012 |
4 | B | 10 | ALA | 0 | 0.021 | 0.014 | 4.731 | -0.778 | -0.597 | -0.001 | -0.025 | -0.156 | 0.000 |
5 | B | 11 | GLN | 0 | 0.029 | 0.000 | 6.554 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 12 | ALA | 0 | 0.022 | 0.025 | 7.278 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 13 | ARG | 1 | 0.839 | 0.894 | 8.005 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 14 | LYS | 1 | 0.860 | 0.920 | 10.207 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 15 | LEU | 0 | 0.039 | 0.031 | 12.301 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 16 | VAL | 0 | 0.044 | 0.020 | 13.185 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 17 | GLU | -1 | -0.808 | -0.875 | 14.293 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 18 | GLN | 0 | 0.032 | 0.005 | 16.081 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 19 | LEU | 0 | 0.043 | 0.016 | 16.649 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 20 | LYS | 1 | 0.880 | 0.940 | 17.037 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 21 | MET | 0 | -0.038 | -0.013 | 19.643 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 22 | GLU | -1 | -0.904 | -0.937 | 22.191 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 23 | ALA | 0 | -0.019 | -0.011 | 23.378 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 24 | ASN | 0 | -0.064 | -0.029 | 24.900 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 25 | ILE | 0 | 0.023 | 0.018 | 26.805 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 26 | ASP | -1 | -0.901 | -0.933 | 29.850 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 27 | ARG | 1 | 0.831 | 0.909 | 27.466 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 28 | ILE | 0 | 0.032 | 0.012 | 34.859 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 29 | LYS | 1 | 0.886 | 0.941 | 37.626 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 30 | VAL | 0 | 0.109 | 0.035 | 37.617 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 31 | SER | 0 | 0.019 | 0.015 | 40.149 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 32 | LYS | 1 | 0.865 | 0.916 | 42.766 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 33 | ALA | 0 | 0.029 | 0.026 | 40.064 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 34 | ALA | 0 | 0.018 | -0.002 | 42.127 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 35 | ALA | 0 | 0.006 | 0.005 | 44.299 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 36 | ASP | -1 | -0.818 | -0.908 | 43.664 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 37 | LEU | 0 | -0.022 | -0.007 | 41.234 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 38 | MET | 0 | -0.005 | 0.004 | 45.654 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 39 | ALA | 0 | 0.051 | 0.037 | 49.100 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 40 | TYR | 0 | -0.027 | -0.017 | 47.437 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 41 | CYS | 0 | -0.034 | -0.031 | 47.975 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 42 | GLU | -1 | -0.900 | -0.960 | 50.719 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 43 | ALA | 0 | -0.058 | -0.023 | 52.600 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 44 | HIS | 1 | 0.804 | 0.879 | 50.495 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 45 | ALA | 0 | 0.078 | 0.058 | 53.830 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 46 | LYS | 1 | 0.815 | 0.897 | 55.455 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 47 | GLU | -1 | -0.846 | -0.898 | 54.916 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 48 | ASP | -1 | -0.843 | -0.911 | 52.333 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 49 | PRO | 0 | 0.004 | -0.005 | 55.114 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 50 | LEU | 0 | -0.107 | -0.030 | 52.023 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 51 | LEU | 0 | -0.048 | -0.032 | 53.426 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 52 | THR | 0 | -0.065 | -0.030 | 57.582 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |