![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: R9Q78
Calculation Name: 1HSS-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1HSS
Chain ID: A
UniProt ID: P01085
Base Structure: X-ray
Registration Date: 2023-06-22
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 | 106 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -854226.33685 |
---|---|
FMO2-HF: Nuclear repulsion | 809033.764223 |
FMO2-HF: Total energy | -45192.572626 |
FMO2-MP2: Total energy | -45314.720211 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F026695/ligand_interaction/ligand_F026695.png)
Ligand Interaction
![ligand interaction](./Kdata/F026695/ligand_interaction/ligand_interaction_F026695.png)
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:5:MET)
Summations of interaction energy for
fragment #1(A:5: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. |
-4.729 | 2.147 | 5.63 | -3.618 | -8.89 | -0.023 |
Interaction energy analysis for fragmet #1(A:5: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 | 7 | TYR | 0 | 0.046 | 0.012 | 2.465 | -7.624 | -0.663 | 5.501 | -4.251 | -8.212 | -0.023 |
4 | A | 8 | PRO | 0 | 0.022 | 0.002 | 3.028 | 1.116 | 1.031 | 0.129 | 0.633 | -0.678 | 0.000 |
5 | A | 9 | GLY | 0 | -0.023 | -0.004 | 6.143 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 10 | GLN | 0 | -0.046 | -0.023 | 6.262 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 11 | ALA | 0 | -0.001 | 0.013 | 6.147 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 12 | PHE | 0 | 0.014 | -0.006 | 5.581 | 0.468 | 0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 13 | GLN | 0 | 0.004 | 0.010 | 9.746 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 14 | VAL | 0 | 0.025 | 0.008 | 9.343 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 15 | PRO | 0 | 0.010 | -0.002 | 12.360 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 16 | ALA | 0 | 0.033 | 0.020 | 10.657 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 17 | LEU | 0 | 0.043 | 0.011 | 12.784 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 18 | PRO | 0 | 0.003 | -0.006 | 15.551 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 19 | ALA | 0 | 0.017 | 0.006 | 18.717 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 20 | CYS | 0 | -0.068 | -0.020 | 17.568 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 21 | ARG | 1 | 0.931 | 0.964 | 14.675 | 0.433 | 0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 22 | PRO | 0 | -0.074 | -0.029 | 20.131 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 23 | LEU | 0 | 0.026 | 0.024 | 21.866 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 24 | LEU | 0 | 0.046 | 0.019 | 18.544 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 25 | ARG | 1 | 0.879 | 0.913 | 22.392 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 26 | LEU | 0 | -0.034 | 0.007 | 24.991 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 27 | GLN | 0 | 0.084 | 0.022 | 23.122 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 28 | CYS | 0 | -0.082 | 0.023 | 23.849 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 29 | ASN | 0 | -0.054 | -0.043 | 25.933 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 30 | GLY | 0 | 0.005 | 0.015 | 29.263 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 31 | SER | 0 | -0.046 | -0.015 | 30.468 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 32 | GLN | 0 | -0.001 | -0.003 | 30.754 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 33 | VAL | 0 | 0.010 | -0.001 | 27.281 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 34 | PRO | 0 | -0.004 | -0.005 | 29.729 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 35 | GLU | -1 | -0.841 | -0.932 | 29.322 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 36 | ALA | 0 | -0.048 | -0.013 | 28.795 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 37 | VAL | 0 | 0.039 | 0.007 | 25.711 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 38 | LEU | 0 | 0.018 | 0.018 | 24.181 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 39 | ARG | 1 | 0.905 | 0.933 | 23.927 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 40 | ASP | -1 | -0.837 | -0.911 | 23.636 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 42 | CYS | 0 | -0.037 | -0.033 | 19.312 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 43 | GLN | 0 | 0.021 | 0.024 | 20.259 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 44 | GLN | 0 | 0.032 | 0.011 | 16.903 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 45 | LEU | 0 | 0.001 | -0.014 | 14.552 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 46 | ALA | 0 | -0.002 | -0.003 | 15.855 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 47 | HIS | 0 | -0.076 | -0.036 | 16.663 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 48 | ILE | 0 | -0.026 | 0.011 | 10.682 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 49 | SER | 0 | 0.053 | 0.020 | 8.182 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 50 | GLU | -1 | -0.852 | -0.944 | 10.743 | -0.563 | -0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 51 | TRP | 0 | 0.032 | 0.021 | 6.182 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 53 | ARG | 1 | 0.840 | 0.926 | 8.042 | 0.724 | 0.724 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 54 | CYS | 0 | -0.010 | 0.023 | 9.630 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 55 | GLY | 0 | 0.075 | 0.039 | 6.418 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 56 | ALA | 0 | 0.013 | 0.010 | 7.267 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 57 | LEU | 0 | 0.004 | -0.013 | 9.596 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 58 | TYR | 0 | -0.001 | -0.001 | 8.415 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 59 | SER | 0 | -0.007 | 0.003 | 7.692 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 60 | MET | 0 | -0.043 | 0.003 | 9.610 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 61 | LEU | 0 | 0.014 | 0.003 | 13.255 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 62 | ASP | -1 | -0.769 | -0.855 | 11.353 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 63 | SER | 0 | -0.056 | -0.042 | 12.634 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 64 | MET | 0 | -0.061 | -0.009 | 14.627 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 65 | TYR | 0 | 0.010 | -0.005 | 16.571 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 66 | LYS | 1 | 0.835 | 0.904 | 12.195 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 67 | GLU | -1 | -0.914 | -0.919 | 17.434 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 68 | HIS | 1 | 0.783 | 0.872 | 19.753 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 78 | GLY | 0 | 0.080 | 0.043 | 26.425 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 79 | ALA | 0 | -0.021 | -0.021 | 21.402 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 80 | PHE | 0 | 0.014 | -0.005 | 18.752 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 81 | PRO | 0 | 0.037 | 0.014 | 24.883 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 82 | ARG | 1 | 0.964 | 0.973 | 28.736 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 84 | ARG | 1 | 0.960 | 0.982 | 26.965 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 85 | ARG | 1 | 0.973 | 0.988 | 19.572 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 86 | GLU | -1 | -0.809 | -0.919 | 22.138 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 87 | VAL | 0 | 0.052 | 0.021 | 22.732 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 88 | VAL | 0 | -0.023 | 0.010 | 19.790 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 89 | LYS | 1 | 0.902 | 0.960 | 17.658 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 90 | LEU | 0 | 0.034 | 0.024 | 18.512 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 91 | THR | 0 | -0.014 | -0.012 | 20.970 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 92 | ALA | 0 | -0.010 | -0.013 | 16.332 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 93 | ALA | 0 | -0.012 | -0.002 | 16.017 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 94 | SER | 0 | -0.006 | -0.016 | 17.088 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 95 | ILE | 0 | 0.005 | -0.002 | 18.037 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 96 | THR | 0 | 0.016 | -0.016 | 15.783 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 97 | ALA | 0 | 0.024 | 0.024 | 18.527 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 98 | VAL | 0 | -0.032 | -0.013 | 21.375 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 100 | ARG | 1 | 0.903 | 0.961 | 22.843 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 101 | LEU | 0 | 0.013 | 0.023 | 17.402 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 102 | PRO | 0 | 0.021 | 0.028 | 17.267 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 103 | ILE | 0 | -0.033 | -0.028 | 12.449 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 104 | VAL | 0 | 0.043 | 0.020 | 9.489 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 105 | VAL | 0 | -0.027 | -0.022 | 10.945 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 106 | ASP | -1 | -0.805 | -0.896 | 8.858 | 0.475 | 0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 107 | ALA | 0 | -0.017 | -0.019 | 8.133 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 108 | SER | 0 | -0.020 | 0.002 | 9.466 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 109 | GLY | 0 | -0.025 | -0.010 | 11.879 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 110 | ASP | -1 | -0.890 | -0.932 | 13.096 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 111 | GLY | 0 | -0.010 | 0.001 | 14.442 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 112 | ALA | 0 | -0.033 | -0.027 | 16.303 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 113 | TYR | 0 | -0.002 | -0.004 | 17.369 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 114 | VAL | 0 | -0.005 | -0.012 | 17.391 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 116 | LYS | 1 | 0.858 | 0.905 | 11.817 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 117 | ASP | -1 | -0.798 | -0.906 | 9.961 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 118 | VAL | 0 | -0.010 | -0.017 | 11.929 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 119 | ALA | 0 | -0.029 | -0.019 | 13.707 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 120 | ALA | 0 | -0.016 | -0.005 | 15.644 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 121 | TYR | 0 | -0.037 | -0.007 | 12.633 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 122 | PRO | 0 | -0.124 | -0.087 | 13.970 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 123 | ASP | -1 | -0.887 | -0.948 | 13.324 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 124 | ALA | 0 | -0.020 | 0.003 | 9.970 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |