![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 6N1NZ
Calculation Name: 2F51-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2F51
Chain ID: A
UniProt ID: Q8IEV4
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 111 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -862593.690036 |
---|---|
FMO2-HF: Nuclear repulsion | 820572.922053 |
FMO2-HF: Total energy | -42020.767983 |
FMO2-MP2: Total energy | -42145.221245 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F029852/ligand_interaction/ligand_F029852.png)
Ligand Interaction
![ligand interaction](./Kdata/F029852/ligand_interaction/ligand_interaction_F029852.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:2:SER)
Summations of interaction energy for
fragment #1(A:2:SER)
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. |
1.647 | 3.676 | -0.001 | -0.844 | -1.184 | 0.003 |
Interaction energy analysis for fragmet #1(A:2:SER)
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 | 4 | PRO | 0 | -0.022 | -0.002 | 3.790 | -1.012 | 0.856 | 0.001 | -0.834 | -1.036 | 0.003 |
4 | A | 5 | ILE | 0 | -0.056 | -0.021 | 4.915 | 1.638 | 1.743 | -0.001 | -0.006 | -0.098 | 0.000 |
5 | A | 6 | VAL | 0 | -0.011 | -0.010 | 8.041 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 7 | HIS | 0 | -0.036 | -0.041 | 8.526 | 0.597 | 0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | PHE | 0 | -0.013 | 0.003 | 11.984 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | ASN | 0 | -0.021 | -0.015 | 14.138 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | GLY | 0 | 0.018 | 0.015 | 17.132 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | THR | 0 | 0.030 | 0.012 | 20.190 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | HIS | 0 | 0.114 | 0.043 | 22.200 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | GLU | -1 | -0.774 | -0.879 | 23.216 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | ALA | 0 | -0.023 | -0.001 | 19.735 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | LEU | 0 | 0.013 | 0.018 | 17.941 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | LEU | 0 | 0.014 | 0.003 | 19.341 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | ASN | 0 | -0.073 | -0.045 | 20.394 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | ARG | 1 | 0.969 | 0.990 | 10.279 | 0.528 | 0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | ILE | 0 | -0.027 | -0.008 | 15.926 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | LYS | 1 | 0.844 | 0.912 | 18.314 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | GLU | -1 | -0.923 | -0.970 | 14.586 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | ALA | 0 | -0.063 | -0.013 | 14.644 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | PRO | 0 | -0.018 | -0.010 | 13.116 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | GLY | 0 | 0.024 | 0.002 | 16.116 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | LEU | 0 | -0.070 | -0.021 | 16.694 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | VAL | 0 | 0.022 | 0.014 | 15.330 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | LEU | 0 | -0.021 | -0.003 | 15.441 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | VAL | 0 | 0.004 | 0.011 | 15.770 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | ASP | -1 | -0.773 | -0.906 | 17.114 | -0.666 | -0.666 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | PHE | 0 | 0.006 | 0.013 | 18.759 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | PHE | 0 | 0.025 | -0.017 | 16.783 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | ALA | 0 | 0.096 | 0.041 | 21.752 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | THR | 0 | -0.008 | 0.001 | 19.501 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | TRP | 0 | 0.000 | -0.007 | 21.749 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | CYS | 0 | 0.006 | 0.041 | 24.472 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | GLY | 0 | 0.032 | 0.014 | 24.111 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | PRO | 0 | -0.032 | -0.040 | 24.142 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | CYS | 0 | 0.005 | 0.023 | 21.403 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | GLN | 0 | -0.036 | -0.013 | 19.843 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | ARG | 1 | 0.958 | 0.972 | 19.125 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | LEU | 0 | 0.021 | 0.022 | 18.292 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | GLY | 0 | 0.002 | -0.012 | 15.997 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | GLN | 0 | -0.045 | -0.020 | 14.641 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | ILE | 0 | -0.029 | -0.018 | 14.780 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | LEU | 0 | 0.021 | 0.011 | 13.215 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | PRO | 0 | 0.043 | 0.020 | 8.927 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | SER | 0 | -0.031 | 0.003 | 9.507 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | ILE | 0 | -0.004 | -0.009 | 11.902 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | ALA | 0 | 0.029 | 0.018 | 8.478 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | GLU | -1 | -0.895 | -0.944 | 6.403 | -3.572 | -3.572 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | ALA | 0 | -0.044 | -0.025 | 8.274 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | ASN | 0 | -0.069 | -0.039 | 10.541 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | LYS | 1 | 0.895 | 0.938 | 4.482 | 2.966 | 3.022 | -0.001 | -0.004 | -0.050 | 0.000 |
53 | A | 54 | ASP | -1 | -0.899 | -0.945 | 9.067 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | VAL | 0 | -0.063 | -0.027 | 11.639 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | THR | 0 | -0.029 | -0.016 | 10.925 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | PHE | 0 | 0.030 | 0.012 | 10.325 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | ILE | 0 | -0.005 | -0.006 | 11.407 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | LYS | 1 | 0.825 | 0.936 | 12.986 | 1.001 | 1.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | VAL | 0 | 0.011 | -0.008 | 15.104 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | ASP | -1 | -0.828 | -0.923 | 17.926 | -0.436 | -0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | VAL | 0 | 0.037 | -0.010 | 19.754 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | ASP | -1 | -0.820 | -0.895 | 23.340 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | LYS | 1 | 0.813 | 0.901 | 17.743 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | ASN | 0 | -0.058 | -0.038 | 18.136 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | GLY | 0 | 0.079 | 0.055 | 22.440 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | ASN | 0 | 0.015 | -0.001 | 26.097 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | ALA | 0 | -0.038 | -0.020 | 22.590 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | ALA | 0 | -0.001 | -0.005 | 24.198 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | ASP | -1 | -0.889 | -0.948 | 25.440 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | ALA | 0 | -0.046 | -0.023 | 27.758 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | TYR | 0 | -0.045 | -0.022 | 23.136 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | GLY | 0 | -0.014 | 0.009 | 27.336 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | VAL | 0 | -0.071 | -0.035 | 24.997 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | SER | 0 | 0.026 | 0.005 | 28.391 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | SER | 0 | -0.039 | -0.004 | 29.920 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | ILE | 0 | -0.003 | 0.004 | 24.965 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | PRO | 0 | -0.011 | -0.030 | 22.179 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | ALA | 0 | -0.024 | -0.015 | 23.373 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | LEU | 0 | -0.010 | 0.012 | 19.489 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | PHE | 0 | 0.028 | -0.004 | 21.038 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | PHE | 0 | 0.014 | 0.018 | 18.028 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | VAL | 0 | 0.006 | -0.005 | 19.888 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | LYS | 1 | 0.919 | 0.958 | 19.905 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | LYS | 1 | 0.931 | 0.976 | 20.333 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | GLU | -1 | -0.903 | -0.969 | 22.218 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | GLY | 0 | 0.023 | 0.019 | 25.851 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | ASN | 0 | -0.078 | -0.040 | 25.947 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | GLU | -1 | -0.911 | -0.955 | 27.050 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | ILE | 0 | -0.010 | -0.014 | 22.548 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | LYS | 1 | 0.893 | 0.965 | 24.940 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | THR | 0 | 0.025 | 0.001 | 24.499 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | LEU | 0 | -0.093 | -0.042 | 22.500 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | ASP | -1 | -0.765 | -0.830 | 24.529 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | GLN | 0 | 0.003 | 0.002 | 24.538 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | PHE | 0 | -0.041 | -0.020 | 22.484 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | VAL | 0 | 0.048 | 0.022 | 25.745 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | GLY | 0 | 0.017 | 0.017 | 25.765 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | ALA | 0 | -0.015 | -0.012 | 22.944 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | ASP | -1 | -0.867 | -0.929 | 23.815 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | VAL | 0 | 0.024 | -0.010 | 19.381 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | SER | 0 | -0.021 | -0.005 | 21.220 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | ARG | 1 | 0.860 | 0.913 | 23.511 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | ILE | 0 | -0.013 | -0.010 | 17.684 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | LYS | 1 | 0.943 | 0.977 | 17.948 | 0.584 | 0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | ALA | 0 | 0.087 | 0.048 | 20.137 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | ASH | 0 | -0.080 | -0.090 | 22.011 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | ILE | 0 | -0.014 | 0.000 | 15.631 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | GLU | -1 | -0.924 | -0.974 | 19.346 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | LYS | 1 | 0.873 | 0.959 | 21.336 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | PHE | 0 | -0.050 | -0.036 | 21.152 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | LYS | 1 | 0.909 | 0.980 | 17.445 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |