FMODB ID: 4JNJN
Calculation Name: 3FJS-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3FJS
Chain ID: A
UniProt ID: Q46TU1
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 | 105 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -699728.589545 |
---|---|
FMO2-HF: Nuclear repulsion | 661338.778097 |
FMO2-HF: Total energy | -38389.811449 |
FMO2-MP2: Total energy | -38501.872603 |
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:4:PRO)
Summations of interaction energy for
fragment #1(A:4: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. |
-3.112 | -1.2 | -0.012 | -0.92 | -0.981 | 0.003 |
Interaction energy analysis for fragmet #1(A:4: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 | A | 6 | LEU | 0 | -0.023 | 0.003 | 3.835 | -1.288 | 0.624 | -0.012 | -0.920 | -0.981 | 0.003 |
4 | A | 7 | SER | 0 | -0.003 | 0.007 | 6.606 | 0.701 | 0.701 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 8 | SER | 0 | -0.039 | -0.043 | 8.676 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 9 | GLY | 0 | 0.012 | 0.006 | 12.103 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 10 | GLU | -1 | -0.901 | -0.936 | 6.345 | -1.927 | -1.927 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | VAL | 0 | -0.003 | -0.006 | 9.124 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | ALA | 0 | 0.034 | 0.021 | 7.278 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 13 | SER | 0 | -0.020 | -0.011 | 8.712 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 14 | VAL | 0 | -0.015 | -0.025 | 10.569 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 15 | LEU | 0 | 0.006 | 0.006 | 13.103 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 16 | PRO | 0 | -0.026 | -0.009 | 14.779 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 17 | LEU | 0 | 0.006 | 0.004 | 11.930 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 18 | GLY | 0 | -0.006 | -0.005 | 15.935 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 19 | LYS | 1 | 0.914 | 0.940 | 19.331 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 20 | GLN | 0 | 0.041 | 0.025 | 14.653 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 21 | LEU | 0 | -0.018 | 0.025 | 15.130 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 22 | THR | 0 | -0.010 | -0.025 | 15.513 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 23 | GLN | 0 | -0.024 | -0.001 | 15.035 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 24 | THR | 0 | -0.042 | -0.028 | 9.970 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 25 | PRO | 0 | -0.001 | 0.007 | 8.581 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 26 | SER | 0 | 0.023 | 0.003 | 9.861 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 27 | ALA | 0 | -0.007 | -0.001 | 5.743 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 28 | ALA | 0 | -0.009 | 0.005 | 6.772 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 29 | LEU | 0 | -0.027 | -0.014 | 5.715 | -0.639 | -0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 30 | PHE | 0 | 0.052 | 0.013 | 6.434 | -0.728 | -0.728 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 31 | LYS | 1 | 0.910 | 0.974 | 8.058 | 0.527 | 0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 32 | GLU | -1 | -0.894 | -0.939 | 10.142 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 33 | HIS | 0 | -0.017 | -0.034 | 12.898 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 34 | ARG | 1 | 0.965 | 0.982 | 16.445 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 35 | LEU | 0 | -0.003 | 0.009 | 14.896 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 36 | GLU | -1 | -0.897 | -0.955 | 11.352 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 37 | VAL | 0 | -0.001 | 0.015 | 11.372 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 38 | MET | 0 | 0.016 | 0.008 | 10.196 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 39 | ARG | 1 | 0.968 | 1.002 | 9.326 | 0.917 | 0.917 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 40 | MET | 0 | -0.012 | -0.013 | 11.460 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 41 | VAL | 0 | -0.011 | -0.014 | 12.512 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 42 | LEU | 0 | -0.054 | -0.027 | 15.157 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 43 | PRO | 0 | 0.023 | 0.011 | 18.348 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 44 | ALA | 0 | 0.043 | -0.011 | 20.805 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | GLY | 0 | -0.005 | 0.005 | 24.412 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | LYS | 1 | 0.891 | 0.965 | 19.792 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | GLN | 0 | -0.008 | -0.034 | 23.572 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | VAL | 0 | -0.072 | -0.028 | 20.493 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 49 | GLY | 0 | 0.047 | 0.022 | 23.625 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 50 | SER | 0 | 0.018 | 0.017 | 25.718 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | HIS | 0 | -0.067 | -0.041 | 22.274 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | SER | 0 | 0.058 | 0.020 | 25.264 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | VAL | 0 | -0.002 | 0.009 | 20.074 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | ALA | 0 | 0.024 | 0.002 | 23.293 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | GLY | 0 | 0.018 | 0.024 | 22.825 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | PRO | 0 | -0.001 | -0.001 | 23.668 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | SER | 0 | -0.013 | -0.015 | 20.458 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | THR | 0 | 0.007 | -0.001 | 20.363 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | ILE | 0 | 0.024 | 0.014 | 19.706 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | GLN | 0 | -0.001 | 0.006 | 18.963 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | CYS | 0 | -0.026 | 0.010 | 19.349 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | LEU | 0 | 0.012 | 0.013 | 15.036 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | GLU | -1 | -0.743 | -0.859 | 17.466 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | GLY | 0 | -0.002 | 0.011 | 21.324 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | GLU | -1 | -0.865 | -0.942 | 23.821 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | VAL | 0 | -0.002 | 0.001 | 22.679 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | GLU | -1 | -0.880 | -0.945 | 25.328 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | ILE | 0 | -0.029 | -0.018 | 23.730 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | GLY | 0 | 0.046 | 0.045 | 27.360 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | VAL | 0 | -0.050 | -0.047 | 28.900 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | ASP | -1 | -0.880 | -0.942 | 31.306 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | GLY | 0 | -0.024 | -0.013 | 34.357 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | ALA | 0 | -0.093 | -0.053 | 34.375 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | GLN | 0 | 0.084 | 0.051 | 32.003 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | ARG | 1 | 0.887 | 0.950 | 29.292 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | ARG | 1 | 0.884 | 0.950 | 29.308 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | LEU | 0 | -0.046 | -0.019 | 24.041 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | HIS | 1 | 0.903 | 0.936 | 26.764 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | GLN | 0 | -0.018 | -0.031 | 21.391 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | GLY | 0 | -0.023 | -0.009 | 22.967 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | ASP | -1 | -0.836 | -0.888 | 24.253 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | LEU | 0 | -0.021 | -0.025 | 21.776 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 83 | LEU | 0 | -0.009 | 0.005 | 24.262 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | TYR | 0 | -0.013 | -0.019 | 24.429 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | LEU | 0 | -0.012 | -0.003 | 23.568 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | GLY | 0 | 0.049 | 0.023 | 25.710 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | ALA | 0 | -0.012 | -0.019 | 26.190 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | GLY | 0 | -0.007 | -0.001 | 26.347 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | ALA | 0 | -0.021 | 0.002 | 27.710 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | ALA | 0 | 0.028 | 0.022 | 27.219 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | HIS | 1 | 0.832 | 0.903 | 22.323 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | ASP | -1 | -0.905 | -0.941 | 26.093 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | VAL | 0 | -0.003 | -0.007 | 21.563 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | ASN | 0 | 0.066 | 0.049 | 24.828 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | ALA | 0 | 0.013 | 0.018 | 22.366 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | ILE | 0 | -0.022 | -0.001 | 24.412 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | THR | 0 | -0.012 | -0.015 | 24.009 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | ASN | 0 | 0.006 | -0.001 | 20.709 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | THR | 0 | -0.041 | -0.024 | 20.164 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | SER | 0 | -0.004 | -0.032 | 15.045 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | LEU | 0 | 0.013 | 0.007 | 16.160 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | LEU | 0 | 0.003 | 0.009 | 13.186 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | VAL | 0 | -0.012 | -0.014 | 14.947 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | THR | 0 | 0.013 | 0.018 | 14.875 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | VAL | 0 | -0.015 | -0.023 | 16.205 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | VAL | 0 | 0.032 | 0.015 | 17.253 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | LEU | 0 | -0.065 | -0.027 | 14.930 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | VAL | 0 | 0.004 | -0.001 | 19.596 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |