![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: MV9LZ
Calculation Name: 3TQN-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3TQN
Chain ID: A
UniProt ID: Q83DG1
Base Structure: X-ray
Registration Date: 2023-06-22
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 | 107 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -826673.058987 |
---|---|
FMO2-HF: Nuclear repulsion | 782581.975239 |
FMO2-HF: Total energy | -44091.083748 |
FMO2-MP2: Total energy | -44219.647021 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F026160/ligand_interaction/ligand_F026160.png)
Ligand Interaction
![ligand interaction](./Kdata/F026160/ligand_interaction/ligand_interaction_F026160.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(A:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
-20.98 | -14.627 | 6.314 | -3.394 | -9.276 | -0.018 |
Interaction energy analysis for fragmet #1(A:1:MET)
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 | 3 | ARG | 1 | 0.947 | 0.971 | 2.454 | -17.550 | -13.344 | 5.255 | -3.568 | -5.894 | -0.015 |
4 | A | 4 | TRP | 0 | -0.005 | -0.017 | 2.422 | -1.718 | -0.436 | 1.059 | 0.297 | -2.638 | -0.003 |
5 | A | 5 | ASP | -1 | -0.879 | -0.926 | 4.246 | -3.923 | -3.687 | -0.001 | -0.020 | -0.216 | 0.000 |
6 | A | 6 | ASP | -1 | -0.803 | -0.873 | 6.772 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | LYS | 1 | 0.818 | 0.878 | 9.097 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | LYS | 1 | 0.842 | 0.924 | 10.511 | 0.713 | 0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.056 | 0.028 | 9.792 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ILE | 0 | 0.097 | 0.046 | 5.942 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | TYR | 0 | 0.024 | -0.007 | 8.650 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | GLN | 0 | -0.026 | -0.021 | 11.665 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | GLN | 0 | -0.007 | -0.005 | 7.450 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | LEU | 0 | 0.016 | 0.011 | 8.202 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ARG | 1 | 0.806 | 0.876 | 9.801 | 0.698 | 0.698 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ASP | -1 | -0.818 | -0.915 | 12.558 | -0.556 | -0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | LYS | 1 | 0.814 | 0.901 | 8.574 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | ILE | 0 | -0.022 | -0.007 | 11.976 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | VAL | 0 | 0.001 | -0.004 | 14.532 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | GLU | -1 | -0.793 | -0.871 | 13.344 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | ALA | 0 | 0.036 | 0.023 | 14.664 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ILE | 0 | -0.035 | -0.023 | 16.653 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ILE | 0 | -0.042 | -0.019 | 19.825 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ASP | -1 | -0.891 | -0.938 | 17.701 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | GLY | 0 | -0.065 | -0.024 | 20.521 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | SER | 0 | -0.052 | -0.020 | 17.316 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | TYR | 0 | -0.020 | -0.011 | 14.494 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | VAL | 0 | 0.026 | 0.014 | 20.769 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLU | -1 | -0.869 | -0.947 | 24.429 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | GLY | 0 | -0.023 | -0.010 | 26.439 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | GLU | -1 | -0.864 | -0.921 | 22.188 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | MET | 0 | -0.069 | -0.038 | 19.706 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ILE | 0 | 0.022 | 0.022 | 16.617 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | PRO | 0 | 0.028 | 0.003 | 13.763 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | SER | 0 | -0.006 | 0.002 | 15.948 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ILE | 0 | 0.091 | 0.036 | 14.253 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ARG | 1 | 0.972 | 0.994 | 13.122 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | LYS | 1 | 0.946 | 0.992 | 12.904 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ILE | 0 | 0.070 | 0.039 | 8.821 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | SER | 0 | -0.034 | -0.033 | 8.347 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | THR | 0 | -0.041 | -0.042 | 8.625 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | GLU | -1 | -0.891 | -0.915 | 8.500 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | TYR | 0 | -0.046 | -0.051 | 4.161 | -0.108 | 0.097 | -0.001 | -0.018 | -0.186 | 0.000 |
44 | A | 44 | GLN | 0 | -0.042 | -0.009 | 3.926 | -1.476 | -1.052 | 0.002 | -0.085 | -0.342 | 0.000 |
45 | A | 45 | ILE | 0 | -0.001 | 0.011 | 5.431 | -0.569 | -0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | ASN | 0 | 0.037 | 0.009 | 7.383 | 0.598 | 0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | PRO | 0 | 0.105 | 0.036 | 10.497 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | LEU | 0 | 0.019 | 0.020 | 13.480 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | THR | 0 | -0.010 | -0.003 | 10.170 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | VAL | 0 | 0.019 | 0.014 | 10.134 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | SER | 0 | -0.025 | -0.032 | 12.784 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | LYS | 1 | 0.914 | 0.982 | 15.367 | 0.799 | 0.799 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ALA | 0 | -0.001 | -0.009 | 13.003 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | -0.002 | -0.036 | 13.233 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLN | 0 | -0.053 | -0.032 | 17.501 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | SER | 0 | -0.001 | 0.018 | 17.950 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | 0.025 | 0.005 | 16.289 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | -0.040 | -0.017 | 20.383 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ASP | -1 | -0.854 | -0.920 | 23.261 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ASP | -1 | -0.851 | -0.884 | 22.687 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | ASN | 0 | -0.041 | -0.009 | 24.769 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | VAL | 0 | 0.021 | 0.022 | 20.679 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ILE | 0 | -0.007 | -0.001 | 19.108 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | GLU | -1 | -0.824 | -0.908 | 23.168 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | LYS | 1 | 1.005 | 0.998 | 24.001 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | ARG | 1 | 0.835 | 0.897 | 25.167 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ARG | 1 | 0.913 | 0.948 | 27.034 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | GLY | 0 | 0.058 | 0.028 | 28.152 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | LEU | 0 | -0.002 | 0.004 | 26.444 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | GLY | 0 | 0.020 | 0.027 | 22.596 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | MET | 0 | -0.043 | -0.017 | 19.525 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | LEU | 0 | 0.007 | 0.007 | 21.495 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | 0.027 | 0.026 | 21.238 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | LYS | 1 | 0.863 | 0.933 | 23.746 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | ALA | 0 | 0.058 | 0.024 | 26.880 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | GLY | 0 | 0.004 | -0.004 | 29.645 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ALA | 0 | -0.004 | -0.002 | 24.243 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ARG | 1 | 0.954 | 0.968 | 24.235 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLN | 0 | 0.033 | 0.013 | 25.310 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | ARG | 1 | 0.837 | 0.909 | 26.872 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | LEU | 0 | 0.011 | 0.015 | 20.784 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | LEU | 0 | 0.052 | 0.042 | 23.900 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | THR | 0 | -0.078 | -0.058 | 25.501 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | GLN | 0 | -0.035 | -0.036 | 23.530 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | GLU | -1 | -0.894 | -0.941 | 19.986 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | LYS | 1 | 0.961 | 0.981 | 23.695 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | GLN | 0 | -0.007 | -0.020 | 26.995 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | TYR | 0 | -0.024 | -0.009 | 20.071 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | PHE | 0 | 0.049 | 0.020 | 23.775 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LEU | 0 | -0.026 | -0.006 | 25.280 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | LYS | 1 | 0.921 | 0.948 | 28.548 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | LYS | 1 | 0.923 | 0.950 | 24.246 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | GLN | 0 | -0.008 | 0.004 | 20.978 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | TRP | 0 | 0.025 | 0.022 | 25.454 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | PRO | 0 | 0.033 | 0.016 | 28.573 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | GLN | 0 | 0.023 | -0.001 | 26.780 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | ILE | 0 | -0.035 | -0.032 | 26.076 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | LYS | 1 | 0.934 | 0.960 | 29.011 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ASN | 0 | -0.036 | -0.004 | 32.072 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.878 | 0.931 | 26.505 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | LEU | 0 | 0.036 | 0.013 | 31.410 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | GLU | -1 | -0.866 | -0.896 | 34.441 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | ARG | 1 | 0.876 | 0.939 | 30.252 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | LEU | 0 | -0.020 | 0.004 | 32.600 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | GLY | 0 | 0.045 | 0.023 | 36.868 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | 0.003 | -0.015 | 34.354 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ASP | -1 | -1.000 | -0.977 | 38.134 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |