![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 7212K
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 | 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 | 111 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -858170.752601 |
---|---|
FMO2-HF: Nuclear repulsion | 816150.595403 |
FMO2-HF: Total energy | -42020.157198 |
FMO2-MP2: Total energy | -42144.564221 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F029854/ligand_interaction/ligand_F029854.png)
Ligand Interaction
![ligand interaction](./Kdata/F029854/ligand_interaction/ligand_interaction_F029854.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. |
0.384 | 2.288 | -0.005 | -0.803 | -1.095 | 0.004 |
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 | -0.010 | 0.007 | 3.827 | 1.042 | 2.830 | -0.004 | -0.796 | -0.988 | 0.004 |
4 | A | 5 | ILE | 0 | -0.056 | -0.020 | 5.784 | 0.744 | 0.860 | -0.001 | -0.007 | -0.107 | 0.000 |
5 | A | 6 | VAL | 0 | -0.013 | -0.004 | 7.881 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 7 | HIS | 0 | -0.059 | -0.054 | 8.313 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | PHE | 0 | -0.028 | -0.007 | 11.948 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | ASN | 0 | -0.043 | -0.031 | 14.403 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | GLY | 0 | 0.018 | 0.014 | 17.221 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | THR | 0 | 0.019 | 0.010 | 20.222 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | HIS | 0 | 0.143 | 0.050 | 22.325 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | GLU | -1 | -0.923 | -0.958 | 23.681 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | ALA | 0 | -0.033 | -0.012 | 19.812 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | LEU | 0 | 0.017 | 0.014 | 18.377 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | LEU | 0 | -0.001 | -0.006 | 19.767 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | ASN | 0 | -0.012 | -0.021 | 20.894 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | ARG | 1 | 0.978 | 1.002 | 10.753 | -0.404 | -0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | ILE | 0 | -0.015 | -0.009 | 16.688 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | LYS | 1 | 0.906 | 0.952 | 18.505 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | GLU | -1 | -0.932 | -0.965 | 15.542 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | ALA | 0 | -0.062 | -0.011 | 14.681 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | PRO | 0 | 0.012 | 0.009 | 13.367 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | GLY | 0 | 0.004 | -0.010 | 16.082 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | LEU | 0 | -0.097 | -0.033 | 17.545 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | VAL | 0 | 0.035 | 0.022 | 16.060 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | LEU | 0 | -0.028 | 0.001 | 16.182 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | VAL | 0 | -0.002 | -0.001 | 16.480 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | ASP | -1 | -0.855 | -0.952 | 17.253 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | PHE | 0 | -0.003 | 0.006 | 18.653 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | PHE | 0 | 0.018 | -0.014 | 16.895 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | ALA | 0 | 0.121 | 0.053 | 21.700 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | THR | 0 | 0.022 | -0.002 | 19.525 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | TRP | 0 | 0.049 | 0.048 | 21.999 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | CYS | 0 | 0.002 | 0.043 | 24.654 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | GLY | 0 | 0.048 | 0.016 | 24.092 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | PRO | 0 | -0.017 | -0.036 | 24.195 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | CYS | 0 | 0.025 | 0.035 | 21.537 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | GLN | 0 | -0.055 | -0.037 | 20.040 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | ARG | 1 | 0.930 | 0.962 | 19.425 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | LEU | 0 | 0.032 | 0.023 | 18.325 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | GLY | 0 | -0.006 | -0.017 | 16.131 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | GLN | 0 | -0.015 | -0.003 | 14.729 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | ILE | 0 | -0.029 | -0.017 | 14.738 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | LEU | 0 | -0.006 | -0.006 | 13.422 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | PRO | 0 | 0.023 | 0.013 | 9.010 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | SER | 0 | 0.017 | 0.019 | 9.074 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | ILE | 0 | -0.026 | -0.014 | 11.195 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | ALA | 0 | 0.016 | 0.009 | 9.160 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | GLU | -1 | -0.995 | -0.993 | 5.798 | -2.952 | -2.952 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | ALA | 0 | -0.052 | -0.025 | 7.856 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | ASN | 0 | -0.060 | -0.034 | 10.822 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | LYS | 1 | 1.014 | 0.991 | 5.326 | 0.692 | 0.692 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | ASP | -1 | -0.939 | -0.961 | 9.982 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | VAL | 0 | -0.077 | -0.026 | 12.731 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | THR | 0 | -0.027 | -0.013 | 11.498 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | PHE | 0 | 0.019 | 0.008 | 11.398 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | ILE | 0 | -0.002 | -0.004 | 11.835 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | LYS | 1 | 0.927 | 0.985 | 13.405 | 0.642 | 0.642 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | VAL | 0 | -0.001 | -0.012 | 15.377 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | ASP | -1 | -0.855 | -0.930 | 18.110 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | VAL | 0 | 0.030 | -0.022 | 19.798 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | ASP | -1 | -0.884 | -0.930 | 23.132 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | LYS | 1 | 0.840 | 0.925 | 17.791 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | ASN | 0 | -0.068 | -0.030 | 18.335 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | GLY | 0 | 0.097 | 0.055 | 22.586 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | ASN | 0 | 0.030 | 0.008 | 26.187 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | ALA | 0 | -0.037 | -0.017 | 22.691 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | ALA | 0 | 0.015 | 0.003 | 24.228 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | ASP | -1 | -0.891 | -0.946 | 25.465 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | ALA | 0 | -0.076 | -0.040 | 27.717 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | TYR | 0 | -0.064 | -0.034 | 23.844 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | GLY | 0 | -0.010 | 0.010 | 27.389 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | VAL | 0 | -0.071 | -0.032 | 25.001 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | SER | 0 | 0.045 | 0.022 | 28.424 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | SER | 0 | -0.054 | -0.028 | 29.648 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | ILE | 0 | -0.001 | 0.016 | 25.106 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | PRO | 0 | -0.002 | -0.034 | 22.717 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | ALA | 0 | -0.004 | 0.002 | 23.711 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | LEU | 0 | -0.011 | 0.001 | 20.231 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | PHE | 0 | 0.034 | 0.008 | 21.865 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | PHE | 0 | 0.017 | 0.015 | 18.983 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | VAL | 0 | 0.013 | -0.002 | 20.588 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | LYS | 1 | 0.983 | 0.977 | 20.621 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | LYS | 1 | 0.883 | 0.959 | 21.300 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | GLU | -1 | -0.925 | -0.975 | 23.049 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | GLY | 0 | 0.039 | 0.028 | 26.586 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | ASN | 0 | -0.046 | -0.037 | 26.166 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | GLU | -1 | -0.924 | -0.959 | 27.836 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | ILE | 0 | -0.013 | -0.007 | 23.044 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | LYS | 1 | 0.971 | 1.003 | 25.516 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | THR | 0 | 0.029 | -0.005 | 25.170 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | LEU | 0 | -0.173 | -0.086 | 23.342 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | ASP | -1 | -0.737 | -0.836 | 25.540 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | GLN | 0 | -0.011 | 0.002 | 25.610 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | PHE | 0 | -0.043 | -0.019 | 23.257 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | VAL | 0 | 0.068 | 0.040 | 26.472 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | GLY | 0 | -0.008 | 0.001 | 26.470 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | ALA | 0 | -0.016 | -0.015 | 23.044 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | ASP | -1 | -0.899 | -0.947 | 24.176 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | VAL | 0 | 0.034 | -0.004 | 19.749 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | SER | 0 | -0.002 | -0.010 | 21.568 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | ARG | 1 | 0.898 | 0.969 | 23.960 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | ILE | 0 | -0.006 | -0.002 | 18.273 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | LYS | 1 | 0.953 | 0.968 | 17.709 | 0.470 | 0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | ALA | 0 | 0.053 | 0.035 | 20.500 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | ASH | 0 | -0.087 | -0.088 | 22.462 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | ILE | 0 | -0.031 | -0.014 | 16.345 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | GLU | -1 | -0.961 | -0.977 | 20.030 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | LYS | 1 | 0.917 | 0.972 | 21.834 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | PHE | 0 | -0.050 | -0.039 | 22.079 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | LYS | 1 | 0.942 | 0.994 | 19.222 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |