FMODB ID: LZ2K9
Calculation Name: 3O6U-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3O6U
Chain ID: A
UniProt ID: Q8XI95
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 | 122 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -989639.67703 |
---|---|
FMO2-HF: Nuclear repulsion | 942301.144968 |
FMO2-HF: Total energy | -47338.532063 |
FMO2-MP2: Total energy | -47476.495378 |
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:28:MET)
Summations of interaction energy for
fragment #1(A:28:MET)
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. |
-6.326 | -4.655 | 3.605 | -1.551 | -3.723 | 0.009 |
Interaction energy analysis for fragmet #1(A:28:MET)
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 | 30 | LYS | 1 | 0.925 | 0.971 | 2.698 | -4.326 | -3.423 | 3.605 | -1.441 | -3.066 | 0.009 |
4 | A | 31 | ASP | -1 | -0.749 | -0.828 | 4.589 | -0.223 | -0.130 | -0.001 | -0.013 | -0.079 | 0.000 |
5 | A | 32 | GLY | 0 | -0.023 | -0.006 | 7.857 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 33 | ASP | -1 | -0.888 | -0.925 | 11.076 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 34 | TYR | 0 | -0.036 | -0.037 | 7.824 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 35 | THR | 0 | -0.036 | -0.040 | 14.070 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 36 | VAL | 0 | -0.045 | -0.012 | 16.466 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 37 | GLU | -1 | -0.905 | -0.967 | 18.492 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 38 | THR | 0 | 0.019 | 0.031 | 22.058 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 39 | ALA | 0 | -0.024 | -0.031 | 24.198 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 40 | LYS | 1 | 0.865 | 0.930 | 26.031 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 41 | ALA | 0 | 0.000 | 0.003 | 28.885 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 42 | ASP | -1 | -0.791 | -0.892 | 30.126 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 43 | ASP | -1 | -0.940 | -0.983 | 31.796 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 44 | HIS | 0 | -0.091 | -0.048 | 34.475 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 45 | GLY | 0 | -0.017 | 0.004 | 34.834 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 46 | TYR | 0 | -0.050 | -0.038 | 30.758 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 47 | LYS | 1 | 0.955 | 0.999 | 27.296 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 48 | ALA | 0 | 0.004 | -0.006 | 24.317 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 49 | LYS | 1 | 0.943 | 0.977 | 22.103 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 50 | LEU | 0 | 0.015 | 0.015 | 15.834 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 51 | SER | 0 | -0.012 | -0.006 | 17.535 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 52 | ILE | 0 | -0.008 | 0.009 | 11.122 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 53 | LYS | 1 | 0.898 | 0.939 | 13.449 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 54 | VAL | 0 | -0.015 | -0.002 | 6.957 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 55 | SER | 0 | -0.003 | -0.014 | 10.101 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 56 | ASP | -1 | -1.000 | -1.007 | 8.444 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 57 | GLY | 0 | -0.039 | -0.024 | 4.858 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 58 | LYS | 1 | 0.899 | 0.948 | 5.566 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 59 | ILE | 0 | -0.004 | 0.001 | 8.484 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 60 | THR | 0 | -0.023 | -0.019 | 11.074 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 61 | GLU | -1 | -0.935 | -0.970 | 13.911 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 62 | ALA | 0 | 0.006 | -0.003 | 15.532 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 63 | LYS | 1 | 0.866 | 0.946 | 17.718 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 64 | TYR | 0 | -0.027 | -0.033 | 20.731 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 65 | ASN | 0 | -0.027 | -0.017 | 22.323 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 66 | GLU | -1 | -0.694 | -0.799 | 25.737 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 67 | PHE | 0 | -0.034 | -0.035 | 26.106 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 68 | ASN | 0 | 0.029 | 0.046 | 30.650 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 69 | GLY | 0 | 0.007 | 0.005 | 31.565 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 70 | GLU | -1 | -0.930 | -0.961 | 32.597 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 71 | THR | 0 | -0.057 | -0.047 | 35.813 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 72 | ASN | 0 | -0.027 | -0.022 | 30.285 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 73 | ALA | 0 | 0.009 | 0.017 | 32.796 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 74 | MET | 0 | 0.005 | 0.001 | 29.104 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 75 | LYS | 1 | 0.954 | 0.980 | 30.525 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 76 | ARG | 1 | 0.805 | 0.911 | 25.337 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 77 | GLU | -1 | -0.972 | -0.982 | 32.213 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 78 | ASP | -1 | -0.872 | -0.911 | 35.065 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 79 | LYS | 1 | 0.901 | 0.952 | 37.435 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 80 | ASP | -1 | -0.850 | -0.919 | 39.880 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 81 | TYR | 0 | -0.053 | -0.038 | 34.276 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 82 | ASN | 0 | -0.040 | -0.064 | 34.599 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 83 | GLU | -1 | -0.825 | -0.891 | 37.336 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 84 | LYS | 1 | 0.872 | 0.965 | 36.964 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 85 | MET | 0 | -0.027 | -0.024 | 33.032 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 86 | THR | 0 | 0.039 | -0.004 | 37.078 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 87 | GLY | 0 | -0.024 | 0.006 | 37.990 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 88 | VAL | 0 | -0.115 | -0.048 | 37.916 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 89 | SER | 0 | -0.069 | -0.042 | 34.294 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 90 | GLY | 0 | 0.056 | 0.009 | 36.489 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 91 | ILE | 0 | -0.078 | -0.023 | 30.109 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 92 | GLY | 0 | 0.031 | 0.021 | 33.237 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 93 | PRO | 0 | -0.015 | -0.005 | 29.736 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 94 | ALA | 0 | 0.000 | 0.000 | 29.376 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 95 | GLU | -1 | -0.887 | -0.947 | 30.574 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 96 | TYR | 0 | -0.022 | -0.058 | 26.703 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 97 | GLU | -1 | -0.812 | -0.917 | 25.070 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 98 | PRO | 0 | 0.013 | 0.008 | 23.885 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 99 | GLN | 0 | -0.067 | -0.031 | 23.707 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 100 | LEU | 0 | 0.007 | 0.005 | 21.241 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 101 | GLU | -1 | -0.817 | -0.906 | 19.473 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 102 | LYS | 1 | 0.919 | 0.948 | 18.568 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 103 | ALA | 0 | 0.024 | 0.020 | 18.652 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 104 | LEU | 0 | -0.006 | 0.006 | 13.255 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 105 | ILE | 0 | -0.024 | -0.013 | 14.243 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 106 | GLU | -1 | -0.987 | -0.974 | 14.613 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 107 | LYS | 1 | 0.916 | 0.957 | 14.426 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 108 | GLN | 0 | -0.094 | -0.048 | 9.496 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 109 | SER | 0 | 0.009 | 0.000 | 9.435 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 110 | SER | 0 | 0.011 | -0.006 | 11.251 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 111 | ASP | -1 | -0.957 | -0.970 | 13.554 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 112 | ILE | 0 | -0.014 | 0.009 | 15.589 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 113 | ASP | -1 | -0.901 | -0.960 | 18.367 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 114 | VAL | 0 | -0.071 | -0.043 | 22.063 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 115 | ILE | 0 | 0.039 | 0.012 | 24.392 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 116 | THR | 0 | -0.009 | -0.023 | 26.996 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 117 | GLY | 0 | 0.047 | 0.031 | 30.515 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 118 | ALA | 0 | 0.032 | 0.021 | 28.817 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 119 | THR | 0 | 0.018 | 0.015 | 27.401 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 120 | SER | 0 | 0.004 | 0.002 | 26.615 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 121 | SER | 0 | 0.052 | -0.002 | 26.116 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 122 | SER | 0 | -0.013 | 0.010 | 23.268 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 123 | ASN | 0 | 0.015 | -0.001 | 21.792 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 124 | GLN | 0 | -0.033 | -0.011 | 21.663 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 125 | PHE | 0 | 0.005 | -0.015 | 17.773 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 126 | LYS | 1 | 0.896 | 0.943 | 17.656 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 127 | LYS | 1 | 1.010 | 1.008 | 16.634 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 128 | LEU | 0 | -0.004 | 0.002 | 16.707 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 129 | ALA | 0 | 0.039 | 0.012 | 14.066 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 130 | GLU | -1 | -0.951 | -0.979 | 12.364 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 131 | LYN | 0 | 0.003 | 0.002 | 11.767 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 132 | VAL | 0 | -0.024 | -0.016 | 12.397 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 133 | LEU | 0 | 0.022 | 0.000 | 8.345 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 134 | LYS | 1 | 0.931 | 0.975 | 7.507 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 135 | ASN | 0 | -0.001 | -0.005 | 8.481 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 136 | ALA | 0 | 0.054 | 0.030 | 7.469 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 137 | GLU | -1 | -0.982 | -0.979 | 3.508 | -3.206 | -2.724 | 0.002 | -0.087 | -0.397 | 0.000 |
111 | A | 138 | GLU | -1 | -1.023 | -1.019 | 4.856 | 0.435 | 0.628 | -0.001 | -0.010 | -0.181 | 0.000 |
112 | A | 139 | GLY | 0 | -0.058 | -0.020 | 7.365 | 0.480 | 0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 140 | LYS | 1 | 0.872 | 0.951 | 8.007 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 141 | THR | 0 | -0.001 | -0.010 | 11.721 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 142 | GLU | -1 | -0.946 | -0.967 | 13.864 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 143 | ALA | 0 | 0.023 | 0.013 | 16.337 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 144 | THR | 0 | -0.044 | -0.031 | 16.755 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 145 | LEU | 0 | 0.012 | -0.001 | 19.276 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 146 | VAL | 0 | 0.001 | -0.010 | 18.173 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 147 | ASP | -1 | -0.949 | -0.982 | 21.100 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 148 | LEU | 0 | -0.046 | -0.022 | 21.711 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 149 | GLU | -1 | -0.953 | -0.961 | 24.950 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |