FMODB ID: 59K9Z
Calculation Name: 1F3U-A-Xray308
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1F3U
Chain ID: A
UniProt ID: P35269
Base Structure: X-ray
Registration Date: 2021-09-06
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200116 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 118 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -778429.187023 |
---|---|
FMO2-HF: Nuclear repulsion | 734509.274121 |
FMO2-HF: Total energy | -43919.912902 |
FMO2-MP2: Total energy | -44050.177578 |
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:2:ALA )
Summations of interaction energy for
fragment #1(A:2:ALA )
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. |
-50.099 | -43.343 | 1.616 | -4.606 | -3.766 | -0.044 |
Interaction energy analysis for fragmet #1(A:2:ALA )
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 | ARG | 1 | 1.004 | 0.979 | 3.800 | 30.477 | 31.753 | -0.017 | -0.570 | -0.689 | 0.000 |
4 | A | 5 | GLY | 0 | 0.010 | 0.006 | 6.811 | 1.475 | 1.475 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 6 | GLU | -1 | -0.899 | -0.937 | 2.509 | -89.222 | -83.959 | 1.632 | -4.005 | -2.890 | -0.044 |
6 | A | 7 | LEU | 0 | -0.039 | -0.007 | 5.466 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | ASP | -1 | -0.883 | -0.950 | 4.943 | -43.768 | -43.676 | 0.000 | -0.009 | -0.083 | 0.000 |
8 | A | 9 | LEU | 0 | 0.035 | -0.003 | 6.332 | 5.599 | 5.599 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | THR | 0 | -0.044 | -0.017 | 7.918 | 4.278 | 4.278 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | GLY | 0 | 0.092 | 0.048 | 10.531 | 2.280 | 2.280 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | ALA | 0 | 0.000 | -0.008 | 13.081 | 1.766 | 1.766 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | LYS | 1 | 0.946 | 0.963 | 12.789 | 23.511 | 23.511 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | GLN | 0 | -0.048 | -0.006 | 13.734 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | ASN | 0 | -0.058 | -0.022 | 16.210 | 1.024 | 1.024 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | THR | 0 | 0.007 | 0.019 | 16.044 | 0.946 | 0.946 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | GLY | 0 | -0.004 | 0.006 | 18.528 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | VAL | 0 | 0.001 | 0.000 | 19.403 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | TRP | 0 | 0.004 | -0.010 | 22.457 | 0.593 | 0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | LEU | 0 | -0.001 | 0.005 | 24.433 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | VAL | 0 | 0.003 | -0.019 | 26.309 | 0.408 | 0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | LYS | 1 | 0.931 | 0.982 | 29.080 | 8.635 | 8.635 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | VAL | 0 | 0.022 | 0.003 | 30.185 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | PRO | 0 | 0.008 | 0.015 | 32.772 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | LYS | 1 | 1.020 | 0.992 | 30.920 | 9.501 | 9.501 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | TYR | 0 | 0.081 | 0.034 | 35.262 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | LEU | 0 | 0.024 | 0.026 | 34.484 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | SER | 0 | -0.002 | -0.002 | 30.858 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | GLN | 0 | -0.033 | -0.027 | 32.139 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | GLN | 0 | -0.037 | -0.024 | 34.434 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | TRP | 0 | -0.013 | -0.021 | 29.140 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | ALA | 0 | -0.019 | -0.002 | 30.674 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | LYS | 1 | 0.876 | 0.953 | 31.718 | 8.082 | 8.082 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | ALA | 0 | -0.005 | 0.019 | 30.940 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | SER | 0 | 0.034 | 0.016 | 32.107 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | GLY | 0 | 0.023 | 0.005 | 32.113 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | ARG | 1 | 0.929 | 0.951 | 28.922 | 9.332 | 9.332 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | GLY | 0 | 0.029 | 0.032 | 27.880 | -0.384 | -0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | GLU | -1 | -0.981 | -0.983 | 29.203 | -9.547 | -9.547 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | VAL | 0 | 0.037 | 0.007 | 30.690 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | GLY | 0 | 0.013 | -0.007 | 33.022 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | LYS | 1 | 0.889 | 0.950 | 33.363 | 8.479 | 8.479 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | LEU | 0 | 0.025 | 0.027 | 30.342 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | ARG | 1 | 0.946 | 0.969 | 33.807 | 7.497 | 7.497 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | ILE | 0 | 0.022 | 0.007 | 31.919 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | ALA | 0 | -0.022 | -0.009 | 36.512 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | LYS | 1 | 0.948 | 0.973 | 34.717 | 8.763 | 8.763 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | THR | 0 | 0.064 | 0.026 | 40.922 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | GLN | 0 | 0.008 | -0.002 | 43.526 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | GLY | 0 | -0.013 | 0.004 | 43.149 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | ARG | 1 | 0.883 | 0.938 | 42.932 | 7.121 | 7.121 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | THR | 0 | -0.028 | -0.016 | 36.792 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | GLU | -1 | -0.862 | -0.919 | 40.242 | -7.111 | -7.111 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | VAL | 0 | -0.008 | -0.011 | 34.004 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | SER | 0 | 0.019 | 0.023 | 37.044 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | PHE | 0 | 0.028 | 0.013 | 32.981 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | THR | 0 | -0.011 | 0.004 | 36.410 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | LEU | 0 | 0.004 | -0.001 | 36.000 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | ASN | 0 | 0.029 | 0.012 | 35.184 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | GLU | -1 | -0.895 | -0.962 | 38.338 | -6.966 | -6.966 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | ASP | -1 | -0.861 | -0.920 | 37.966 | -7.752 | -7.752 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | LEU | 0 | -0.035 | -0.025 | 34.181 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | ALA | 0 | -0.075 | -0.026 | 38.843 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | ASN | 0 | -0.046 | -0.032 | 41.913 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | ILE | 0 | -0.007 | 0.022 | 38.602 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | HIS | 0 | -0.014 | -0.020 | 42.274 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | ASP | -1 | -0.903 | -0.938 | 42.055 | -7.369 | -7.369 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | ILE | 0 | -0.021 | -0.043 | 44.826 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | GLY | 0 | 0.019 | 0.008 | 48.241 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | GLY | 0 | -0.022 | -0.002 | 48.828 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | LYS | 1 | 0.886 | 0.964 | 46.185 | 6.648 | 6.648 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | PRO | 0 | 0.044 | 0.019 | 50.324 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | ALA | 0 | 0.041 | 0.013 | 53.662 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | SER | 0 | -0.014 | 0.020 | 53.324 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | VAL | 0 | -0.004 | -0.028 | 49.437 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | SER | 0 | -0.063 | -0.046 | 49.135 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | ALA | 0 | 0.045 | 0.050 | 46.850 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | PRO | 0 | -0.004 | -0.015 | 41.980 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | ARG | 1 | 0.962 | 0.986 | 43.543 | 6.526 | 6.526 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | GLU | -1 | -0.932 | -0.962 | 41.222 | -7.501 | -7.501 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | HIS | 0 | -0.006 | 0.002 | 38.043 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | PRO | 0 | 0.051 | 0.025 | 38.555 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | PHE | 0 | 0.014 | -0.023 | 31.829 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | VAL | 0 | -0.018 | 0.003 | 37.075 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | LEU | 0 | 0.000 | -0.015 | 34.057 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | GLN | 0 | -0.027 | -0.018 | 33.443 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | SER | 0 | 0.013 | -0.003 | 33.266 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | VAL | 0 | 0.021 | -0.003 | 26.809 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | GLY | 0 | 0.007 | 0.013 | 28.881 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | GLY | 0 | -0.014 | 0.007 | 30.174 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | GLN | 0 | -0.003 | -0.031 | 26.537 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | THR | 0 | -0.004 | 0.023 | 21.306 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | LEU | 0 | -0.023 | -0.010 | 22.324 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | THR | 0 | 0.014 | 0.004 | 17.098 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | VAL | 0 | 0.008 | 0.006 | 16.296 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | PHE | 0 | -0.013 | -0.006 | 12.745 | -0.832 | -0.832 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | THR | 0 | -0.069 | -0.029 | 11.600 | 0.762 | 0.762 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | GLU | -1 | -0.866 | -0.941 | 10.906 | -22.634 | -22.634 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | SER | 0 | -0.077 | -0.033 | 8.964 | 1.070 | 1.070 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | SER | 0 | 0.049 | -0.006 | 11.388 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | SER | 0 | -0.092 | -0.034 | 8.608 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | ASP | -1 | -0.853 | -0.930 | 8.890 | -24.926 | -24.926 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | LYS | 1 | 0.870 | 0.957 | 3.850 | 40.809 | 40.934 | 0.001 | -0.022 | -0.104 | 0.000 |
103 | A | 104 | LEU | 0 | 0.060 | 0.030 | 6.474 | 3.459 | 3.459 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | SER | 0 | -0.055 | -0.038 | 6.907 | -5.551 | -5.551 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | LEU | 0 | -0.003 | -0.009 | 8.920 | 3.196 | 3.196 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | GLU | -1 | -0.813 | -0.901 | 11.477 | -24.070 | -24.070 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | GLY | 0 | -0.025 | -0.020 | 13.738 | 0.604 | 0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | ILE | 0 | -0.047 | -0.017 | 16.827 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | VAL | 0 | -0.027 | -0.019 | 20.039 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | VAL | 0 | -0.009 | -0.004 | 23.322 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | GLN | 0 | -0.049 | -0.019 | 25.899 | 0.524 | 0.524 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | ARG | 1 | 0.957 | 0.994 | 27.824 | 10.155 | 10.155 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | ALA | 0 | 0.022 | 0.009 | 30.112 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | GLU | -1 | -0.905 | -0.947 | 32.105 | -8.542 | -8.542 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | CYS | 0 | -0.052 | -0.007 | 34.086 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | ARG | 1 | 0.892 | 0.925 | 35.810 | 7.893 | 7.893 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | PRO | 0 | -0.021 | -0.026 | 39.424 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | ALA | -1 | -0.919 | -0.942 | 41.228 | -6.825 | -6.825 | 0.000 | 0.000 | 0.000 | 0.000 |