![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 4J53N
Calculation Name: 4MBQ-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4MBQ
Chain ID: B
UniProt ID: Q9HZA6
Base Structure: X-ray
Registration Date: 2023-09-23
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 | 50 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -235258.030881 |
---|---|
FMO2-HF: Nuclear repulsion | 216098.689166 |
FMO2-HF: Total energy | -19159.341715 |
FMO2-MP2: Total energy | -19214.99928 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F036627/ligand_interaction/ligand_F036627.png)
Ligand Interaction
![ligand interaction](./Kdata/F036627/ligand_interaction/ligand_interaction_F036627.png)
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:869:GLY)
Summations of interaction energy for
fragment #1(B:869:GLY)
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. |
-19.175 | -18.619 | 10.706 | -6.057 | -5.209 | -0.054 |
Interaction energy analysis for fragmet #1(B:869:GLY)
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 | 871 | ASP | -1 | -0.921 | -0.951 | 3.289 | -2.812 | -1.094 | 0.013 | -0.785 | -0.947 | 0.003 |
4 | B | 872 | GLU | -1 | -0.873 | -0.932 | 1.858 | -15.378 | -17.410 | 10.652 | -4.844 | -3.776 | -0.055 |
5 | B | 873 | ALA | 0 | 0.050 | 0.025 | 3.968 | 1.411 | 1.715 | -0.001 | -0.137 | -0.167 | 0.000 |
6 | B | 874 | ALA | 0 | -0.026 | -0.022 | 5.875 | 0.770 | 0.770 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 875 | THR | 0 | -0.022 | -0.016 | 7.673 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 876 | LYS | 1 | 0.787 | 0.866 | 6.546 | 2.303 | 2.303 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 877 | LEU | 0 | -0.004 | 0.009 | 9.897 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 878 | ASP | -1 | -0.844 | -0.915 | 11.939 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 879 | LEU | 0 | -0.053 | -0.018 | 11.442 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 880 | ALA | 0 | 0.037 | 0.017 | 13.784 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 881 | ARG | 1 | 0.746 | 0.851 | 15.117 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 882 | ALA | 0 | 0.050 | 0.023 | 17.629 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 883 | TYR | 0 | -0.046 | -0.024 | 17.706 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 884 | ILE | 0 | -0.015 | -0.007 | 19.096 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 885 | ASP | -1 | -0.963 | -0.974 | 21.786 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 886 | MET | 0 | -0.140 | -0.064 | 20.755 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 887 | GLY | 0 | -0.037 | -0.013 | 24.558 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 888 | ASP | -1 | -0.899 | -0.944 | 22.128 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 889 | SER | 0 | 0.019 | -0.038 | 21.350 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 890 | GLU | -1 | -0.863 | -0.889 | 21.115 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 891 | GLY | 0 | 0.049 | 0.017 | 18.696 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 892 | ALA | 0 | -0.017 | -0.010 | 16.858 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 893 | ARG | 1 | 0.789 | 0.866 | 16.125 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 894 | ASP | -1 | -0.901 | -0.945 | 15.924 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 895 | ILE | 0 | -0.036 | -0.016 | 11.543 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 896 | LEU | 0 | -0.024 | -0.023 | 11.264 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 897 | ASP | -1 | -0.931 | -0.958 | 12.141 | -0.467 | -0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 898 | GLU | -1 | -0.874 | -0.931 | 8.291 | -1.197 | -1.197 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 899 | VAL | 0 | -0.028 | -0.016 | 7.631 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 900 | LEU | 0 | -0.072 | -0.034 | 8.416 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 901 | ALA | 0 | -0.043 | -0.008 | 8.647 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 902 | GLU | -1 | -0.888 | -0.920 | 3.434 | -2.670 | -2.517 | 0.014 | -0.049 | -0.118 | 0.000 |
35 | B | 903 | GLY | 0 | -0.015 | -0.008 | 3.540 | -1.099 | -0.686 | 0.028 | -0.242 | -0.201 | -0.002 |
36 | B | 904 | ASN | 0 | -0.030 | -0.022 | 5.996 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 905 | ASP | -1 | -0.863 | -0.940 | 7.995 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 906 | SER | 0 | -0.045 | -0.031 | 11.680 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 907 | GLN | 0 | -0.019 | -0.011 | 6.643 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 908 | GLN | 0 | 0.056 | 0.030 | 9.782 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 909 | ALA | 0 | -0.063 | -0.031 | 11.868 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 910 | GLU | -1 | -0.810 | -0.895 | 13.408 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 911 | ALA | 0 | 0.026 | 0.003 | 12.310 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 912 | ARG | 1 | 0.869 | 0.937 | 13.729 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 913 | GLU | -1 | -0.805 | -0.888 | 17.382 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 914 | LEU | 0 | -0.007 | -0.001 | 15.476 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 915 | LEU | 0 | -0.020 | -0.010 | 15.969 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 916 | GLU | -1 | -0.986 | -0.991 | 19.541 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 917 | ARG | 1 | 0.774 | 0.884 | 21.228 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 918 | LEU | 0 | -0.100 | -0.038 | 19.961 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |