![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 94MR2
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 | OptH |
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 | -826291.370272 |
---|---|
FMO2-HF: Nuclear repulsion | 782201.582886 |
FMO2-HF: Total energy | -44089.787386 |
FMO2-MP2: Total energy | -44218.446966 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F026161/ligand_interaction/ligand_F026161.png)
Ligand Interaction
![ligand interaction](./Kdata/F026161/ligand_interaction/ligand_interaction_F026161.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. |
-15.815 | -9.61 | 5.573 | -3.395 | -8.382 | -0.021 |
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 | 0.972 | 0.976 | 2.320 | -13.892 | -10.117 | 4.942 | -3.223 | -5.494 | -0.017 |
4 | A | 4 | TRP | 0 | -0.004 | 0.003 | 2.575 | -0.772 | 0.733 | 0.629 | -0.023 | -2.111 | -0.003 |
5 | A | 5 | ASP | -1 | -0.899 | -0.940 | 4.531 | -3.250 | -3.078 | -0.001 | -0.006 | -0.165 | 0.000 |
6 | A | 6 | ASP | -1 | -0.896 | -0.933 | 7.064 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | LYS | 1 | 0.925 | 0.935 | 9.352 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | LYS | 1 | 0.856 | 0.942 | 10.848 | 0.660 | 0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.063 | 0.035 | 10.246 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ILE | 0 | 0.104 | 0.047 | 5.829 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | TYR | 0 | 0.015 | -0.009 | 9.165 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | GLN | 0 | -0.001 | -0.010 | 11.971 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | GLN | 0 | -0.010 | -0.003 | 7.536 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | LEU | 0 | 0.009 | 0.005 | 8.539 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ARG | 1 | 0.841 | 0.905 | 10.060 | 0.600 | 0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ASP | -1 | -0.847 | -0.942 | 12.782 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | LYS | 1 | 0.949 | 0.984 | 6.913 | 0.859 | 0.859 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | ILE | 0 | -0.018 | -0.002 | 12.209 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | VAL | 0 | -0.013 | -0.012 | 14.595 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | GLU | -1 | -0.911 | -0.943 | 14.797 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | ALA | 0 | 0.019 | 0.016 | 14.472 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ILE | 0 | -0.058 | -0.032 | 16.433 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ILE | 0 | -0.055 | -0.029 | 19.738 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ASP | -1 | -0.861 | -0.932 | 17.339 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | GLY | 0 | -0.064 | -0.024 | 20.343 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | SER | 0 | -0.049 | -0.020 | 17.082 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | TYR | 0 | -0.024 | -0.008 | 14.442 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | VAL | 0 | 0.022 | 0.021 | 20.500 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLU | -1 | -0.906 | -0.972 | 24.214 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | GLY | 0 | -0.025 | -0.008 | 26.474 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | GLU | -1 | -0.868 | -0.938 | 21.467 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | MET | 0 | -0.081 | -0.042 | 19.803 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ILE | 0 | 0.033 | 0.028 | 16.955 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | PRO | 0 | 0.014 | -0.005 | 13.752 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | SER | 0 | 0.002 | -0.007 | 15.935 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ILE | 0 | 0.102 | 0.040 | 14.221 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ARG | 1 | 0.968 | 1.003 | 13.063 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | LYS | 1 | 0.940 | 0.981 | 13.035 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ILE | 0 | 0.067 | 0.043 | 8.843 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | SER | 0 | -0.043 | -0.037 | 8.286 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | THR | 0 | -0.049 | -0.041 | 8.526 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | GLU | -1 | -0.922 | -0.951 | 8.556 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | TYR | 0 | -0.009 | -0.010 | 4.110 | -0.102 | 0.123 | -0.001 | -0.023 | -0.200 | 0.000 |
44 | A | 44 | GLN | 0 | -0.027 | -0.002 | 3.824 | -1.571 | -1.043 | 0.004 | -0.120 | -0.412 | -0.001 |
45 | A | 45 | ILE | 0 | 0.001 | 0.011 | 5.334 | -0.533 | -0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | ASN | 0 | 0.031 | 0.003 | 7.416 | 0.527 | 0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | PRO | 0 | 0.109 | 0.043 | 10.669 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | LEU | 0 | 0.021 | 0.017 | 13.454 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | THR | 0 | -0.015 | -0.004 | 10.379 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | VAL | 0 | 0.013 | 0.013 | 10.176 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | SER | 0 | -0.026 | -0.036 | 12.752 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | LYS | 1 | 0.940 | 0.994 | 15.468 | 0.684 | 0.684 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ALA | 0 | -0.001 | -0.010 | 13.258 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | -0.006 | -0.035 | 13.350 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLN | 0 | -0.005 | -0.005 | 17.528 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | SER | 0 | -0.008 | 0.026 | 18.123 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | 0.034 | 0.005 | 16.613 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | -0.067 | -0.032 | 20.633 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ASP | -1 | -0.885 | -0.941 | 23.436 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ASP | -1 | -0.895 | -0.910 | 23.101 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | ASN | 0 | -0.069 | -0.032 | 25.026 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | VAL | 0 | 0.006 | 0.001 | 20.989 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ILE | 0 | -0.012 | -0.004 | 19.225 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | GLU | -1 | -0.898 | -0.958 | 23.188 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | LYS | 1 | 1.013 | 0.992 | 23.713 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | ARG | 1 | 0.898 | 0.949 | 25.151 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ARG | 1 | 0.910 | 0.948 | 27.004 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | GLY | 0 | 0.058 | 0.029 | 28.108 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | LEU | 0 | -0.003 | 0.004 | 26.419 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | GLY | 0 | 0.016 | 0.026 | 22.568 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | MET | 0 | -0.042 | -0.013 | 19.659 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | LEU | 0 | 0.015 | 0.011 | 21.494 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | 0.039 | 0.037 | 21.342 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | LYS | 1 | 0.942 | 0.974 | 23.775 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | ALA | 0 | 0.054 | 0.019 | 26.918 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | GLY | 0 | 0.005 | -0.004 | 29.687 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ALA | 0 | -0.018 | -0.007 | 24.340 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ARG | 1 | 0.982 | 0.982 | 24.221 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLN | 0 | 0.019 | 0.008 | 25.496 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | ARG | 1 | 0.886 | 0.930 | 27.127 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | LEU | 0 | 0.024 | 0.021 | 20.605 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | LEU | 0 | 0.055 | 0.043 | 24.148 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | THR | 0 | -0.079 | -0.044 | 25.740 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | GLN | 0 | -0.027 | -0.035 | 23.919 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | GLU | -1 | -0.910 | -0.944 | 20.240 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | LYS | 1 | 0.964 | 0.979 | 24.019 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | GLN | 0 | -0.053 | -0.039 | 27.346 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | TYR | 0 | -0.015 | -0.007 | 20.675 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | PHE | 0 | 0.047 | 0.020 | 24.366 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LEU | 0 | -0.023 | -0.006 | 25.636 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | LYS | 1 | 0.956 | 0.963 | 28.920 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | LYS | 1 | 0.931 | 0.955 | 24.543 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | GLN | 0 | -0.033 | -0.004 | 21.831 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | TRP | 0 | 0.019 | 0.018 | 25.802 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | PRO | 0 | 0.019 | 0.006 | 28.892 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | GLN | 0 | 0.012 | -0.017 | 26.556 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | ILE | 0 | -0.041 | -0.021 | 26.699 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | LYS | 1 | 0.987 | 0.995 | 29.278 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ASN | 0 | -0.052 | -0.005 | 32.180 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.903 | 0.943 | 26.275 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | LEU | 0 | 0.031 | 0.002 | 31.550 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | GLU | -1 | -0.882 | -0.909 | 34.649 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | ARG | 1 | 0.886 | 0.944 | 31.108 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | LEU | 0 | -0.033 | -0.005 | 32.877 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | GLY | 0 | 0.038 | 0.020 | 37.050 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | -0.012 | -0.026 | 34.514 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ASP | -1 | -0.982 | -0.963 | 38.226 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |