FMODB ID: KGVR3
Calculation Name: 2FI9-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2FI9
Chain ID: A
UniProt ID: Q8RIU4
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 | 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 | 118 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -951992.693863 |
---|---|
FMO2-HF: Nuclear repulsion | 906782.709717 |
FMO2-HF: Total energy | -45209.984145 |
FMO2-MP2: Total energy | -45341.67203 |
3D Structure
Ligand structure
Ligand Interaction
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:11:HIS)
Summations of interaction energy for
fragment #1(A:11:HIS)
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. |
-8.462 | 1.185 | 10.304 | -7.525 | -12.43 | -0.033 |
Interaction energy analysis for fragmet #1(A:11:HIS)
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 | 13 | PRO | 0 | -0.015 | 0.003 | 3.457 | 1.026 | 3.883 | 0.275 | -1.101 | -2.032 | 0.005 |
4 | A | 14 | GLY | 0 | 0.074 | 0.047 | 4.640 | -1.040 | -0.938 | -0.001 | -0.006 | -0.095 | 0.000 |
5 | A | 15 | ARG | 1 | 0.829 | 0.921 | 6.838 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 16 | ALA | 0 | 0.011 | 0.002 | 8.114 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 17 | PRO | 0 | 0.010 | 0.003 | 10.050 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 18 | ILE | 0 | -0.029 | -0.017 | 7.995 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 19 | ASP | -1 | -0.871 | -0.939 | 10.630 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 20 | ALA | 0 | -0.071 | -0.043 | 11.635 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 21 | TYR | 0 | 0.046 | 0.029 | 11.526 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 22 | GLY | 0 | -0.007 | 0.009 | 13.517 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 23 | ASN | 0 | -0.039 | -0.042 | 13.889 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 24 | GLY | 0 | 0.062 | 0.043 | 14.157 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 25 | GLY | 0 | -0.040 | -0.028 | 10.324 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 26 | PHE | 0 | -0.024 | -0.006 | 7.469 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 27 | ARG | 1 | 0.935 | 0.971 | 7.969 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 28 | PHE | 0 | 0.059 | 0.019 | 2.434 | -0.703 | 0.233 | 0.516 | -0.435 | -1.018 | 0.002 |
19 | A | 29 | ALA | 0 | 0.032 | 0.033 | 6.453 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 30 | ASP | -1 | -0.945 | -0.967 | 8.257 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 31 | MET | 0 | -0.073 | -0.021 | 2.280 | -0.441 | 0.062 | 0.896 | -0.447 | -0.953 | -0.002 |
22 | A | 32 | SER | 0 | -0.048 | -0.035 | 6.885 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 33 | HIS | 0 | -0.028 | -0.010 | 3.593 | 0.652 | 1.331 | 0.033 | -0.265 | -0.447 | 0.002 |
24 | A | 34 | ARG | 1 | 0.937 | 0.976 | 4.961 | -4.000 | -4.000 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 35 | GLY | 0 | 0.065 | 0.012 | 8.930 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 36 | SER | 0 | 0.014 | -0.002 | 9.191 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 37 | ILE | 0 | -0.021 | 0.003 | 5.416 | 0.545 | 0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 38 | ILE | 0 | 0.004 | 0.014 | 7.298 | -0.657 | -0.657 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 39 | CYS | 0 | -0.048 | -0.017 | 6.789 | 0.714 | 0.714 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 40 | ILE | 0 | 0.037 | 0.014 | 6.801 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 41 | PRO | 0 | 0.002 | -0.010 | 7.957 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 42 | SER | 0 | -0.052 | -0.051 | 5.757 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 43 | GLY | 0 | -0.012 | -0.003 | 3.567 | -1.636 | -1.383 | 0.003 | -0.077 | -0.179 | 0.000 |
34 | A | 44 | ILE | 0 | -0.056 | -0.022 | 3.323 | -2.228 | -1.250 | 0.023 | -0.329 | -0.672 | 0.000 |
35 | A | 45 | TYR | 0 | -0.030 | -0.031 | 2.095 | -0.689 | 2.462 | 8.560 | -4.834 | -6.877 | -0.040 |
36 | A | 46 | GLY | 0 | 0.000 | -0.001 | 4.103 | -1.239 | -1.051 | -0.001 | -0.031 | -0.157 | 0.000 |
37 | A | 47 | ILE | 0 | -0.039 | -0.028 | 6.010 | -0.851 | -0.851 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 48 | ASP | -1 | -0.923 | -0.965 | 9.566 | 0.948 | 0.948 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 49 | MET | 0 | -0.050 | 0.009 | 12.286 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 50 | THR | 0 | 0.024 | 0.002 | 15.074 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 51 | GLY | 0 | -0.013 | -0.015 | 18.199 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 52 | PRO | 0 | -0.018 | -0.011 | 18.397 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 53 | VAL | 0 | -0.044 | -0.020 | 19.458 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 54 | PRO | 0 | -0.013 | 0.008 | 17.203 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 55 | THR | 0 | 0.002 | -0.036 | 17.741 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 56 | GLN | 0 | 0.018 | -0.026 | 18.383 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 57 | GLU | -1 | -0.895 | -0.944 | 15.317 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 58 | ASP | -1 | -0.814 | -0.857 | 14.172 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 59 | ILE | 0 | -0.024 | -0.015 | 13.311 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 60 | SER | 0 | -0.034 | -0.029 | 12.952 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 61 | ARG | 1 | 1.008 | 1.005 | 5.593 | 2.300 | 2.300 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 62 | VAL | 0 | 0.002 | 0.001 | 10.878 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 63 | LEU | 0 | -0.019 | -0.013 | 12.945 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 64 | GLU | -1 | -0.951 | -0.980 | 11.422 | -0.796 | -0.796 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 65 | GLU | -1 | -0.801 | -0.866 | 7.905 | -1.286 | -1.286 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 66 | SER | 0 | 0.022 | 0.002 | 12.852 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 67 | ASP | -1 | -0.954 | -0.963 | 16.255 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 68 | GLN | 0 | -0.083 | -0.044 | 13.403 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 69 | ILE | 0 | -0.061 | -0.026 | 11.863 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 70 | GLU | -1 | -0.904 | -0.941 | 16.099 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 71 | VAL | 0 | -0.043 | -0.023 | 18.350 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 72 | LEU | 0 | -0.009 | 0.002 | 14.825 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 73 | LEU | 0 | -0.034 | -0.014 | 16.381 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 74 | ILE | 0 | 0.018 | -0.003 | 15.961 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 75 | GLY | 0 | 0.029 | 0.000 | 16.113 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 76 | THR | 0 | -0.029 | -0.018 | 16.686 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 77 | GLY | 0 | 0.046 | 0.007 | 18.014 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 78 | VAL | 0 | -0.043 | -0.032 | 19.094 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 79 | GLU | -1 | -0.895 | -0.940 | 21.964 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 80 | LEU | 0 | -0.034 | 0.012 | 23.112 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 81 | LEU | 0 | 0.000 | 0.000 | 22.725 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 82 | ARG | 1 | 0.948 | 0.970 | 24.557 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 83 | LEU | 0 | 0.064 | 0.045 | 21.317 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 84 | PRO | 0 | 0.045 | 0.019 | 23.298 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 85 | GLU | -1 | -0.858 | -0.927 | 25.825 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 86 | GLU | -1 | -0.863 | -0.947 | 25.166 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 87 | LEU | 0 | 0.006 | -0.004 | 20.045 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 88 | ARG | 1 | 0.770 | 0.886 | 22.738 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 89 | VAL | 0 | -0.004 | 0.004 | 25.197 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 90 | LEU | 0 | 0.025 | 0.019 | 20.796 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 91 | LEU | 0 | 0.024 | 0.003 | 17.988 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 92 | TRP | 0 | 0.040 | 0.023 | 21.591 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 93 | GLU | -1 | -0.971 | -0.991 | 23.820 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 94 | LYS | 1 | 0.825 | 0.918 | 17.783 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 95 | ARG | 1 | 0.792 | 0.893 | 21.186 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 96 | ILE | 0 | 0.029 | 0.035 | 16.791 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 97 | SER | 0 | -0.063 | -0.025 | 21.004 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 98 | SER | 0 | 0.014 | -0.013 | 20.717 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 99 | ASP | -1 | -0.916 | -0.960 | 21.122 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 100 | THR | 0 | -0.073 | -0.040 | 20.828 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 101 | MET | 0 | -0.011 | 0.002 | 20.138 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 102 | SER | 0 | 0.036 | 0.024 | 20.379 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 103 | THR | 0 | 0.020 | -0.033 | 14.408 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 104 | GLY | 0 | -0.008 | -0.005 | 16.434 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 105 | ALA | 0 | -0.030 | -0.016 | 18.235 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 106 | ALA | 0 | 0.063 | 0.039 | 16.453 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 107 | VAL | 0 | 0.014 | 0.012 | 12.722 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 108 | ARG | 1 | 0.892 | 0.941 | 15.188 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 109 | THR | 0 | 0.012 | -0.005 | 18.231 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 110 | PHE | 0 | 0.008 | -0.008 | 10.925 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 111 | ASN | 0 | -0.015 | -0.013 | 13.726 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 112 | VAL | 0 | -0.016 | 0.001 | 16.105 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 113 | LEU | 0 | 0.022 | 0.002 | 18.463 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 114 | LEU | 0 | -0.019 | -0.010 | 12.542 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 115 | ALA | 0 | -0.032 | -0.013 | 16.643 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 116 | GLU | -1 | -0.949 | -0.958 | 19.101 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 117 | ASP | -1 | -0.958 | -0.967 | 18.577 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 118 | ARG | 1 | 0.866 | 0.931 | 19.599 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 119 | ALA | 0 | 0.064 | 0.040 | 16.481 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 120 | VAL | 0 | -0.045 | -0.022 | 15.104 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 121 | ALA | 0 | 0.033 | 0.018 | 12.804 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 122 | ALA | 0 | -0.015 | -0.013 | 11.986 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 123 | LEU | 0 | 0.000 | 0.020 | 11.299 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 124 | LEU | 0 | -0.022 | -0.023 | 10.300 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 125 | PHE | 0 | 0.063 | 0.023 | 11.804 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 126 | ALA | 0 | -0.002 | 0.019 | 11.392 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 127 | VAL | 0 | -0.020 | 0.005 | 13.344 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 128 | GLU | -1 | -0.926 | -0.954 | 15.871 | 0.631 | 0.631 | 0.000 | 0.000 | 0.000 | 0.000 |