![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 6Y43Z
Calculation Name: 2FIP-E-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2FIP
Chain ID: E
UniProt ID: P03682
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 | 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 | 115 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1043824.38582 |
---|---|
FMO2-HF: Nuclear repulsion | 995742.821642 |
FMO2-HF: Total energy | -48081.564177 |
FMO2-MP2: Total energy | -48223.662988 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F035012/ligand_interaction/ligand_F035012.png)
Ligand Interaction
![ligand interaction](./Kdata/F035012/ligand_interaction/ligand_interaction_F035012.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(E:2:PRO)
Summations of interaction energy for
fragment #1(E:2:PRO)
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. |
6.963 | 11.037 | 2.479 | -2.753 | -3.802 | -0.01 |
Interaction energy analysis for fragmet #1(E:2:PRO)
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 | E | 4 | THR | 0 | -0.026 | -0.003 | 3.626 | -1.735 | -0.035 | 0.000 | -0.886 | -0.815 | 0.003 |
4 | E | 5 | GLN | 0 | 0.085 | 0.016 | 6.277 | 0.465 | 0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | E | 6 | ARG | 1 | 0.911 | 0.952 | 8.652 | 0.799 | 0.799 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | E | 7 | GLY | 0 | 0.033 | 0.017 | 7.992 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | E | 8 | ILE | 0 | -0.064 | -0.029 | 8.067 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | E | 9 | TYR | 0 | 0.043 | 0.021 | 2.806 | -2.091 | -1.494 | 0.187 | -0.303 | -0.481 | 0.001 |
9 | E | 10 | HIS | 0 | 0.019 | -0.011 | 5.459 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | E | 11 | ASN | 0 | 0.064 | 0.039 | 5.345 | -0.557 | -0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | E | 12 | LEU | 0 | 0.036 | 0.009 | 6.135 | 0.524 | 0.524 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | E | 13 | LYS | 1 | 0.965 | 1.008 | 7.226 | -2.051 | -2.051 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | E | 14 | GLU | -1 | -0.963 | -1.007 | 2.765 | 12.052 | 13.829 | 2.292 | -1.564 | -2.506 | -0.014 |
14 | E | 15 | SER | 0 | -0.060 | -0.060 | 5.256 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | E | 16 | GLU | -1 | -0.847 | -0.910 | 6.786 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | E | 17 | TYR | 0 | -0.053 | -0.020 | 8.726 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | E | 18 | VAL | 0 | 0.016 | 0.004 | 11.344 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | E | 19 | ALA | 0 | 0.041 | 0.022 | 13.850 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | E | 20 | SER | 0 | 0.007 | 0.000 | 17.616 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | E | 21 | ASN | 0 | 0.123 | 0.081 | 20.160 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | E | 22 | THR | 0 | -0.083 | -0.057 | 22.797 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | E | 23 | ASP | -1 | -0.804 | -0.887 | 24.252 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | E | 24 | VAL | 0 | -0.051 | -0.040 | 20.585 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | E | 25 | THR | 0 | -0.033 | -0.007 | 15.554 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | E | 26 | PHE | 0 | 0.005 | 0.006 | 16.404 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | E | 27 | PHE | 0 | 0.000 | 0.002 | 10.229 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | E | 28 | PHE | 0 | 0.043 | 0.023 | 11.815 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | E | 29 | SER | 0 | -0.056 | -0.025 | 9.134 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | E | 30 | SER | 0 | 0.001 | 0.000 | 9.360 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | E | 31 | GLU | -1 | -0.788 | -0.894 | 11.531 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | E | 32 | LEU | 0 | -0.009 | 0.000 | 13.747 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | E | 33 | TYR | 0 | -0.054 | -0.039 | 14.244 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | E | 34 | LEU | 0 | 0.028 | 0.023 | 14.114 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | E | 35 | ASN | 0 | 0.036 | -0.003 | 16.284 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | E | 36 | LYS | 1 | 0.959 | 1.020 | 19.232 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | E | 37 | PHE | 0 | -0.032 | -0.025 | 19.291 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | E | 38 | LEU | 0 | -0.017 | -0.027 | 18.932 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | E | 39 | ASP | -1 | -0.866 | -0.934 | 22.195 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | E | 40 | GLY | 0 | -0.034 | -0.012 | 24.363 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | E | 41 | TYR | 0 | -0.029 | -0.022 | 24.281 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | E | 42 | GLN | 0 | 0.028 | 0.015 | 26.349 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | E | 43 | GLU | -1 | -0.847 | -0.932 | 29.681 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | E | 44 | TYR | 0 | -0.156 | -0.088 | 28.135 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | E | 45 | ARG | 1 | 0.839 | 0.893 | 27.658 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | E | 46 | LYS | 1 | 0.936 | 0.989 | 31.557 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | E | 47 | LYS | 1 | 0.901 | 0.953 | 30.846 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | E | 48 | PHE | 0 | -0.004 | -0.018 | 30.764 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | E | 49 | ASN | 0 | 0.041 | 0.023 | 33.550 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | E | 50 | LYS | 1 | 0.979 | 1.000 | 36.291 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | E | 51 | LYS | 1 | 0.881 | 0.909 | 32.521 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | E | 52 | ILE | 0 | 0.053 | 0.029 | 34.711 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | E | 53 | GLU | -1 | -0.906 | -0.938 | 37.989 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | E | 54 | ARG | 1 | 0.849 | 0.934 | 38.743 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | E | 55 | VAL | 0 | -0.065 | -0.012 | 39.158 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | E | 56 | ALA | 0 | 0.003 | -0.016 | 41.450 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | E | 57 | VAL | 0 | 0.036 | 0.040 | 41.901 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | E | 58 | THR | 0 | -0.037 | -0.020 | 40.562 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | E | 59 | PRO | 0 | -0.005 | -0.014 | 42.766 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | E | 60 | TRP | 0 | -0.011 | -0.007 | 37.647 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | E | 61 | ASN | 0 | 0.055 | 0.032 | 33.881 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | E | 62 | MET | 0 | -0.003 | -0.022 | 33.670 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | E | 63 | ASP | -1 | -0.765 | -0.856 | 30.690 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | E | 64 | MET | 0 | 0.013 | 0.030 | 23.865 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | E | 65 | LEU | 0 | 0.027 | 0.013 | 27.110 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | E | 66 | ALA | 0 | -0.009 | 0.006 | 27.943 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | E | 67 | ASP | -1 | -0.730 | -0.854 | 24.553 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | E | 68 | ILE | 0 | -0.039 | -0.023 | 23.201 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | E | 69 | THR | 0 | -0.034 | -0.029 | 23.266 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | E | 70 | PHE | 0 | -0.004 | 0.004 | 23.924 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | E | 71 | TYR | 0 | -0.010 | -0.017 | 14.538 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | E | 72 | SER | 0 | -0.029 | -0.017 | 19.520 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | E | 73 | GLU | -1 | -0.934 | -0.937 | 21.060 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | E | 74 | VAL | 0 | -0.081 | -0.056 | 18.139 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | E | 75 | GLU | -1 | -0.714 | -0.814 | 13.622 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | E | 76 | LYS | 1 | 0.852 | 0.935 | 16.299 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | E | 77 | ARG | 1 | 0.876 | 0.919 | 11.011 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | E | 78 | GLY | 0 | 0.028 | 0.020 | 12.683 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | E | 79 | PHE | 0 | 0.011 | -0.002 | 14.947 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | E | 80 | HIS | 0 | -0.021 | -0.014 | 11.884 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | E | 81 | ALA | 0 | 0.022 | 0.008 | 14.684 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | E | 82 | TRP | 0 | 0.000 | 0.001 | 13.183 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | E | 83 | LEU | 0 | -0.012 | -0.021 | 18.214 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | E | 84 | LYS | 1 | 0.867 | 0.925 | 21.941 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | E | 85 | GLY | 0 | 0.012 | 0.022 | 19.668 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | E | 86 | ASP | -1 | -0.870 | -0.916 | 19.129 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | E | 87 | ASN | 0 | -0.060 | -0.048 | 14.782 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | E | 88 | ALA | 0 | 0.053 | 0.034 | 17.837 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | E | 89 | THR | 0 | -0.039 | -0.024 | 19.084 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | E | 90 | TRP | 0 | 0.063 | 0.018 | 21.023 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | E | 91 | ARG | 1 | 0.976 | 0.982 | 22.137 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | E | 92 | GLU | -1 | -0.826 | -0.913 | 23.118 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | E | 93 | VAL | 0 | 0.025 | 0.010 | 20.983 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | E | 94 | HIS | 0 | -0.021 | -0.013 | 24.365 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | E | 95 | VAL | 0 | -0.028 | -0.006 | 27.384 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | E | 96 | TYR | 0 | -0.066 | -0.054 | 26.507 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | E | 97 | ALA | 0 | 0.009 | -0.006 | 27.918 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | E | 98 | LEU | 0 | 0.034 | 0.006 | 29.552 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | E | 99 | ARG | 1 | 0.911 | 0.970 | 29.935 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | E | 100 | ILE | 0 | -0.066 | -0.044 | 30.041 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | E | 101 | MET | 0 | 0.021 | 0.029 | 32.888 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | E | 102 | THR | 0 | -0.041 | -0.016 | 34.926 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | E | 103 | LYS | 1 | 0.880 | 0.953 | 33.089 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | E | 104 | PRO | 0 | 0.043 | 0.021 | 36.520 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | E | 105 | ASN | 0 | 0.004 | 0.006 | 33.275 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | E | 106 | THR | 0 | 0.002 | -0.035 | 30.626 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | E | 107 | LEU | 0 | -0.068 | -0.005 | 27.642 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | E | 108 | ASP | -1 | -0.837 | -0.917 | 27.601 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | E | 109 | TRP | 0 | -0.085 | -0.060 | 19.917 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | E | 110 | SER | 0 | -0.001 | 0.002 | 22.103 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | E | 111 | ARG | 1 | 0.880 | 0.938 | 13.397 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | E | 112 | ILE | 0 | -0.017 | 0.001 | 15.768 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | E | 113 | GLN | 0 | 0.017 | 0.001 | 14.026 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | E | 114 | LYS | 1 | 0.872 | 0.940 | 7.119 | -1.282 | -1.282 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | E | 115 | PRO | 0 | -0.021 | 0.015 | 11.963 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | E | 116 | ARG | 1 | 0.995 | 0.992 | 12.997 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |