FMODB ID: N9Y1Q
Calculation Name: 2E0Q-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2E0Q
Chain ID: A
UniProt ID: F9VP91
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 | OptAll |
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 | 103 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -808086.943169 |
---|---|
FMO2-HF: Nuclear repulsion | 767520.686906 |
FMO2-HF: Total energy | -40566.256263 |
FMO2-MP2: Total energy | -40685.274516 |
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:37:VAL)
Summations of interaction energy for
fragment #1(A:37:VAL)
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. |
-8.335 | -3.525 | 13.024 | -4.391 | -13.444 | -0.036 |
Interaction energy analysis for fragmet #1(A:37:VAL)
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 | 39 | HIS | 0 | -0.032 | -0.014 | 3.461 | -1.836 | -0.090 | 0.026 | -0.822 | -0.950 | 0.001 |
4 | A | 40 | LEU | 0 | -0.023 | 0.001 | 5.160 | 0.359 | 0.447 | -0.001 | -0.004 | -0.082 | 0.000 |
5 | A | 41 | ASP | -1 | -0.778 | -0.900 | 7.578 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 42 | SER | 0 | -0.021 | -0.018 | 11.339 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 43 | LYS | 1 | 0.813 | 0.898 | 14.223 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 44 | ASN | 0 | -0.003 | 0.002 | 8.731 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 45 | PHE | 0 | 0.073 | 0.058 | 9.644 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 46 | ASP | -1 | -0.861 | -0.940 | 11.613 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 47 | SER | 0 | -0.096 | -0.064 | 12.574 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 48 | PHE | 0 | 0.017 | 0.001 | 5.040 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 49 | LEU | 0 | -0.013 | 0.014 | 9.871 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 50 | ALA | 0 | -0.018 | -0.003 | 11.804 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 51 | SER | 0 | -0.102 | -0.052 | 9.275 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 52 | HIS | 1 | 0.788 | 0.882 | 8.049 | -1.083 | -1.083 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 53 | GLU | -1 | -0.787 | -0.843 | 12.182 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 54 | ILE | 0 | 0.032 | 0.024 | 11.768 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 55 | ALA | 0 | -0.022 | -0.012 | 8.614 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 56 | VAL | 0 | 0.012 | 0.005 | 6.407 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 57 | VAL | 0 | -0.032 | -0.014 | 5.430 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 58 | ASP | -1 | -0.840 | -0.926 | 4.224 | -1.163 | -1.045 | -0.001 | -0.013 | -0.104 | 0.000 |
23 | A | 59 | PHE | 0 | -0.014 | -0.020 | 6.292 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 60 | TRP | 0 | 0.002 | -0.016 | 6.443 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 61 | ALA | 0 | 0.046 | 0.019 | 9.443 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 62 | GLU | -1 | -0.906 | -0.955 | 11.694 | -0.579 | -0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 63 | TRP | 0 | -0.095 | -0.060 | 12.971 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 64 | CYS | 0 | 0.012 | 0.039 | 9.369 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 65 | ALA | 0 | 0.027 | 0.008 | 13.086 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 66 | PRO | 0 | -0.008 | -0.019 | 14.074 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 68 | LEU | 0 | -0.006 | 0.005 | 9.097 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 69 | ILE | 0 | -0.062 | -0.029 | 10.559 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 70 | LEU | 0 | 0.006 | 0.003 | 7.735 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 71 | ALA | 0 | -0.016 | -0.005 | 5.795 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 72 | PRO | 0 | 0.059 | 0.031 | 4.787 | -0.503 | -0.397 | -0.001 | -0.002 | -0.103 | 0.000 |
36 | A | 73 | ILE | 0 | 0.003 | 0.013 | 6.520 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 74 | ILE | 0 | -0.006 | -0.010 | 2.357 | -0.434 | -0.017 | 0.950 | -0.269 | -1.099 | 0.000 |
38 | A | 75 | GLU | -1 | -0.887 | -0.949 | 2.292 | -3.543 | -2.964 | 3.946 | -1.812 | -2.714 | -0.007 |
39 | A | 76 | GLU | -1 | -0.928 | -0.968 | 3.216 | 0.660 | -0.293 | 0.032 | 1.161 | -0.240 | -0.001 |
40 | A | 77 | LEU | 0 | -0.038 | -0.021 | 6.038 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 78 | ALA | 0 | -0.020 | -0.017 | 2.288 | -0.179 | -0.078 | 1.918 | -0.693 | -1.326 | -0.005 |
42 | A | 79 | GLU | -1 | -1.005 | -0.994 | 4.367 | 0.430 | 0.504 | -0.001 | -0.033 | -0.040 | 0.000 |
43 | A | 80 | ASP | -1 | -0.858 | -0.914 | 6.755 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 81 | TYR | 0 | -0.118 | -0.070 | 8.083 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 82 | PRO | 0 | 0.062 | 0.033 | 8.045 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 83 | GLN | 0 | -0.062 | -0.033 | 9.065 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 84 | VAL | 0 | -0.018 | -0.012 | 7.803 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 85 | GLY | 0 | -0.037 | -0.008 | 6.489 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 86 | PHE | 0 | 0.069 | 0.027 | 2.479 | -1.756 | -0.592 | 0.693 | -0.429 | -1.428 | -0.001 |
50 | A | 87 | GLY | 0 | 0.023 | -0.006 | 2.545 | -1.543 | 0.139 | 3.313 | -2.448 | -2.547 | -0.021 |
51 | A | 88 | LYS | 1 | 0.846 | 0.927 | 2.357 | 2.018 | 1.685 | 2.143 | 0.957 | -2.767 | -0.002 |
52 | A | 89 | LEU | 0 | -0.054 | -0.014 | 3.832 | -0.044 | -0.023 | 0.007 | 0.016 | -0.044 | 0.000 |
53 | A | 90 | ASN | 0 | 0.014 | -0.003 | 7.582 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 91 | SER | 0 | 0.064 | 0.000 | 9.778 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 92 | ASP | -1 | -0.872 | -0.935 | 13.177 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 93 | GLU | -1 | -0.896 | -0.922 | 10.670 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 94 | ASN | 0 | -0.027 | -0.016 | 11.272 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 95 | PRO | 0 | 0.058 | 0.041 | 14.106 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 96 | ASP | -1 | -0.916 | -0.970 | 16.673 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 97 | ILE | 0 | -0.063 | -0.030 | 12.282 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 98 | ALA | 0 | 0.048 | 0.024 | 14.023 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 99 | ALA | 0 | -0.019 | -0.008 | 15.040 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 100 | ARG | 1 | 0.860 | 0.940 | 16.287 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 101 | TYR | 0 | -0.009 | -0.011 | 13.885 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 102 | GLY | 0 | 0.024 | 0.024 | 17.089 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 103 | VAL | 0 | 0.019 | 0.009 | 13.443 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 104 | MET | 0 | -0.064 | -0.031 | 16.735 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 105 | SER | 0 | -0.043 | -0.019 | 17.303 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 106 | LEU | 0 | -0.020 | 0.013 | 12.140 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 107 | PRO | 0 | 0.034 | -0.019 | 10.344 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 108 | THR | 0 | -0.029 | -0.016 | 10.949 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 109 | VAL | 0 | -0.025 | -0.002 | 7.961 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 110 | ILE | 0 | 0.019 | 0.016 | 9.857 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 111 | PHE | 0 | -0.011 | -0.011 | 9.757 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 112 | PHE | 0 | 0.022 | -0.011 | 10.334 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 113 | LYS | 1 | 0.869 | 0.915 | 13.145 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 114 | ASH | 0 | -0.096 | -0.077 | 15.725 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 115 | GLY | 0 | 0.018 | 0.015 | 14.916 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 116 | GLU | -1 | -0.949 | -0.967 | 15.901 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 117 | PRO | 0 | -0.038 | -0.016 | 14.791 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 118 | VAL | 0 | -0.039 | -0.034 | 15.475 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 119 | ASP | -1 | -0.847 | -0.913 | 15.627 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 120 | GLU | -1 | -0.964 | -0.988 | 13.881 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 121 | ILE | 0 | -0.023 | 0.003 | 12.369 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 122 | ILE | 0 | 0.009 | 0.012 | 13.761 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 123 | GLY | 0 | -0.002 | -0.005 | 14.547 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 124 | ALA | 0 | -0.039 | -0.016 | 13.055 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 125 | VAL | 0 | -0.011 | -0.004 | 13.258 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 126 | PRO | 0 | -0.017 | -0.019 | 13.276 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 127 | ARG | 1 | 0.867 | 0.915 | 10.502 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 128 | GLU | -1 | -0.869 | -0.948 | 12.328 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 129 | GLU | -1 | -0.868 | -0.919 | 15.108 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 130 | ILE | 0 | 0.027 | 0.022 | 8.642 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 131 | GLU | -1 | -0.774 | -0.857 | 11.762 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 132 | ILE | 0 | -0.032 | -0.014 | 12.580 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 133 | ARG | 1 | 0.788 | 0.878 | 13.576 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 134 | ILE | 0 | 0.019 | 0.017 | 8.377 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 135 | LYS | 1 | 0.836 | 0.900 | 12.636 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 136 | ASN | 0 | -0.074 | -0.054 | 15.670 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 137 | LEU | 0 | -0.015 | -0.004 | 13.786 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 138 | LEU | 0 | -0.050 | -0.015 | 12.500 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 139 | GLY | 0 | -0.023 | 0.008 | 16.623 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 140 | GLU | -1 | -0.937 | -0.963 | 15.866 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |