FMODB ID: 17LJZ
Calculation Name: 1HTM-B-Xray372
Preferred Name: Hemagglutinin
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 1HTM
Chain ID: B
ChEMBL ID: CHEMBL1932897
UniProt ID: P03437
Base Structure: X-ray
Registration Date: 2023-09-19
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 | 113 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -762955.803148 |
---|---|
FMO2-HF: Nuclear repulsion | 715316.313612 |
FMO2-HF: Total energy | -47639.489536 |
FMO2-MP2: Total energy | -47776.433244 |
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(B:40:SER)
Summations of interaction energy for
fragment #1(B:40:SER)
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. |
-1.406 | 1.119 | 0.38 | -1.132 | -1.773 | 0.002 |
Interaction energy analysis for fragmet #1(B:40:SER)
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 | B | 42 | GLN | 0 | -0.027 | -0.010 | 3.750 | -1.489 | 0.195 | -0.001 | -0.719 | -0.964 | 0.002 |
4 | B | 43 | ALA | 0 | 0.090 | 0.043 | 2.609 | -1.999 | -1.393 | 0.382 | -0.321 | -0.667 | 0.000 |
5 | B | 44 | ALA | 0 | -0.028 | -0.007 | 4.174 | -0.224 | 0.011 | -0.001 | -0.092 | -0.142 | 0.000 |
6 | B | 45 | ILE | 0 | 0.036 | 0.012 | 6.010 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 46 | ASP | -1 | -0.801 | -0.884 | 7.277 | 1.454 | 1.454 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 47 | GLN | 0 | -0.041 | -0.025 | 6.194 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 48 | ILE | 0 | -0.047 | -0.015 | 9.876 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 49 | ASN | 0 | 0.002 | -0.010 | 11.851 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 50 | GLY | 0 | 0.040 | 0.030 | 12.696 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 51 | LYS | 1 | 0.885 | 0.932 | 13.825 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 52 | LEU | 0 | 0.012 | 0.007 | 15.685 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 53 | ASN | 0 | 0.039 | 0.003 | 16.894 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 54 | ARG | 1 | 0.938 | 0.976 | 15.560 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 55 | VAL | 0 | -0.051 | -0.019 | 20.049 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 56 | ILE | 0 | 0.010 | 0.026 | 21.763 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 57 | GLU | -1 | -0.812 | -0.915 | 22.712 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 58 | LYS | 1 | 0.901 | 0.954 | 24.318 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 59 | THR | 0 | -0.072 | -0.052 | 25.802 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 60 | ASN | 0 | -0.005 | 0.001 | 26.410 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 61 | GLU | -1 | -0.827 | -0.913 | 29.088 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 62 | LYS | 1 | 0.832 | 0.928 | 30.423 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 63 | PHE | 0 | 0.042 | 0.001 | 29.754 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 64 | HIS | 0 | 0.052 | 0.028 | 33.598 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 65 | GLN | 0 | -0.081 | -0.068 | 32.665 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 66 | ILE | 0 | 0.010 | 0.013 | 35.140 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 67 | GLU | -1 | -0.865 | -0.919 | 37.487 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 68 | LYS | 1 | 0.813 | 0.935 | 36.279 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 69 | GLU | -1 | -0.878 | -0.939 | 40.208 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 70 | PHE | 0 | -0.060 | -0.033 | 41.206 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 71 | SER | 0 | -0.006 | -0.011 | 43.775 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 72 | GLU | -1 | -0.971 | -0.984 | 43.606 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 73 | VAL | 0 | -0.055 | -0.033 | 46.270 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 74 | GLU | -1 | -0.906 | -0.968 | 46.931 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 75 | GLY | 0 | 0.025 | 0.019 | 49.839 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 76 | ARG | 1 | 0.885 | 0.935 | 50.984 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 77 | ILE | 0 | -0.049 | -0.012 | 51.354 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 78 | GLN | 0 | -0.020 | -0.042 | 53.507 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 79 | ASP | -1 | -0.783 | -0.856 | 55.852 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 80 | LEU | 0 | -0.023 | -0.019 | 57.363 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 81 | GLU | -1 | -0.880 | -0.934 | 58.222 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 82 | LYS | 1 | 0.829 | 0.915 | 57.725 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 83 | TYR | 0 | 0.057 | 0.022 | 62.253 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 84 | VAL | 0 | -0.038 | -0.007 | 62.796 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 85 | GLU | -1 | -0.782 | -0.870 | 65.152 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 86 | ASP | -1 | -0.747 | -0.865 | 66.475 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 87 | THR | 0 | -0.023 | -0.024 | 67.264 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 88 | LYS | 1 | 0.784 | 0.887 | 69.405 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 89 | ILE | 0 | -0.021 | -0.020 | 71.264 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 90 | ASP | -1 | -0.815 | -0.887 | 72.644 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 91 | LEU | 0 | -0.050 | -0.023 | 72.775 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 92 | TRP | 0 | -0.035 | -0.025 | 74.240 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 93 | SER | 0 | -0.018 | -0.024 | 77.201 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 94 | TYR | 0 | 0.033 | 0.026 | 78.743 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 95 | ASN | 0 | -0.042 | -0.034 | 78.872 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 96 | ALA | 0 | 0.007 | 0.005 | 81.716 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 97 | GLU | -1 | -0.888 | -0.930 | 80.897 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 98 | LEU | 0 | -0.020 | 0.000 | 84.615 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 99 | LEU | 0 | -0.010 | -0.003 | 85.491 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 100 | VAL | 0 | 0.045 | 0.015 | 87.449 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 101 | ALA | 0 | -0.013 | 0.003 | 88.932 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 102 | LEU | 0 | -0.007 | -0.017 | 89.666 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 103 | GLU | -1 | -0.844 | -0.923 | 92.356 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 104 | ASN | 0 | -0.067 | -0.041 | 92.518 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 105 | GLN | 0 | -0.117 | -0.052 | 94.487 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 106 | HIS | 0 | -0.040 | -0.026 | 97.101 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 107 | THR | 0 | -0.044 | -0.012 | 95.219 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 108 | ILE | 0 | -0.058 | -0.026 | 91.087 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 109 | ASP | -1 | -0.801 | -0.863 | 95.174 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 110 | LEU | 0 | -0.021 | -0.022 | 89.650 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 111 | THR | 0 | -0.095 | -0.071 | 92.191 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 112 | ASP | -1 | -0.795 | -0.911 | 94.250 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 113 | SER | 0 | -0.063 | -0.024 | 93.231 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 114 | GLU | -1 | -0.956 | -0.981 | 90.196 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 115 | MET | 0 | 0.043 | 0.010 | 89.510 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 116 | ASN | 0 | -0.027 | 0.007 | 89.055 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 117 | LYS | 1 | 0.850 | 0.919 | 85.944 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 118 | LEU | 0 | -0.038 | -0.020 | 84.766 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 119 | PHE | 0 | 0.073 | 0.041 | 84.336 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 120 | GLU | -1 | -0.717 | -0.834 | 84.101 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 121 | LYS | 1 | 0.881 | 0.956 | 80.806 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 122 | THR | 0 | -0.032 | -0.020 | 79.760 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 123 | ARG | 1 | 0.919 | 0.951 | 79.831 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 124 | ARG | 1 | 0.801 | 0.868 | 74.132 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 125 | GLN | 0 | -0.039 | -0.024 | 73.913 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 126 | LEU | 0 | 0.002 | 0.010 | 75.401 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 127 | ARG | 1 | 0.798 | 0.868 | 76.641 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 128 | GLU | -1 | -0.859 | -0.894 | 72.895 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 129 | ASN | 0 | -0.067 | -0.027 | 69.294 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 130 | ALA | 0 | -0.004 | 0.006 | 72.526 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 131 | GLU | -1 | -0.922 | -0.945 | 74.201 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 132 | GLU | -1 | -0.879 | -0.959 | 76.517 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 133 | MET | 0 | -0.048 | -0.015 | 79.720 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 134 | GLY | 0 | -0.013 | -0.013 | 82.066 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 135 | ASN | 0 | -0.025 | -0.030 | 85.846 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 136 | GLY | 0 | 0.027 | 0.017 | 85.556 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 137 | CYS | 0 | -0.048 | -0.005 | 84.066 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 138 | PHE | 0 | 0.041 | 0.010 | 78.954 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 139 | LYS | 1 | 0.865 | 0.934 | 75.358 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 140 | ILE | 0 | 0.066 | 0.030 | 73.244 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 141 | TYR | 0 | -0.027 | -0.020 | 70.022 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 142 | HIS | 0 | -0.071 | -0.037 | 67.910 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 143 | LYS | 1 | 0.847 | 0.892 | 63.920 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 144 | CYS | 0 | -0.106 | -0.021 | 58.429 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 145 | ASP | -1 | -0.837 | -0.917 | 61.193 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 146 | ASN | 0 | -0.016 | -0.022 | 62.900 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 147 | ALA | 0 | 0.064 | 0.037 | 58.011 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 149 | ILE | 0 | -0.004 | -0.011 | 59.519 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 150 | GLU | -1 | -0.993 | -1.002 | 58.741 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 151 | SER | 0 | -0.049 | -0.042 | 54.753 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 152 | ILE | 0 | -0.023 | 0.006 | 55.760 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 153 | ARG | 1 | 0.848 | 0.928 | 56.023 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |