![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: JLL19
Calculation Name: 5HXL-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5HXL
Chain ID: A
UniProt ID: G4NCW2
Base Structure: X-ray
Registration Date: 2023-06-21
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 | OptHSide |
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 | 123 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -953173.750633 |
---|---|
FMO2-HF: Nuclear repulsion | 904829.308514 |
FMO2-HF: Total energy | -48344.442118 |
FMO2-MP2: Total energy | -48483.099444 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F025524/ligand_interaction/ligand_F025524.png)
Ligand Interaction
![ligand interaction](./Kdata/F025524/ligand_interaction/ligand_interaction_F025524.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:-2:HIS)
Summations of interaction energy for
fragment #1(A:-2:HIS)
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. |
-37.365 | -28.122 | 25.425 | -13.813 | -20.853 | -0.037 |
Interaction energy analysis for fragmet #1(A:-2:HIS)
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 | 0 | SER | 0 | 0.024 | 0.013 | 3.183 | -7.745 | -3.180 | 0.144 | -1.835 | -2.873 | 0.010 |
4 | A | 1 | MET | 0 | -0.059 | -0.042 | 4.013 | 0.875 | 1.076 | 0.007 | -0.037 | -0.171 | 0.000 |
5 | A | 2 | ALA | 0 | -0.023 | -0.004 | 6.701 | 0.438 | 0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 3 | ALA | 0 | 0.003 | 0.004 | 7.813 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 4 | GLN | 0 | -0.035 | -0.022 | 6.269 | -0.637 | -0.637 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 5 | GLY | 0 | 0.048 | 0.040 | 10.523 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 6 | PRO | 0 | -0.065 | -0.038 | 11.511 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 7 | SER | 0 | 0.012 | -0.020 | 11.552 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 8 | PRO | 0 | -0.030 | -0.001 | 13.204 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 9 | ILE | 0 | -0.007 | 0.010 | 15.081 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 10 | PRO | 0 | 0.047 | 0.035 | 14.754 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 11 | THR | 0 | 0.075 | 0.021 | 11.138 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 12 | ASN | 0 | -0.035 | -0.020 | 13.631 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 13 | ARG | 1 | 0.820 | 0.873 | 16.365 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 14 | LEU | 0 | 0.029 | 0.018 | 11.080 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 15 | LYS | 1 | 0.962 | 0.969 | 12.410 | -0.811 | -0.811 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 16 | GLN | 0 | -0.007 | 0.011 | 13.636 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 17 | ILE | 0 | -0.006 | 0.008 | 16.186 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 18 | ALA | 0 | 0.012 | -0.001 | 12.161 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 19 | ALA | 0 | -0.001 | 0.006 | 14.238 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 20 | ASP | -1 | -0.903 | -0.960 | 15.488 | 0.468 | 0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 21 | ALA | 0 | 0.005 | 0.008 | 16.270 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 22 | CYS | 0 | -0.069 | -0.037 | 13.847 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 23 | ASN | 0 | -0.016 | -0.014 | 16.572 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 24 | ASP | -1 | -0.904 | -0.943 | 19.499 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 25 | ALA | 0 | -0.077 | -0.020 | 18.759 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 26 | ILE | 0 | -0.027 | -0.033 | 16.563 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 27 | GLY | 0 | 0.044 | 0.024 | 20.254 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 28 | SER | 0 | -0.073 | -0.039 | 21.563 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 29 | ALA | 0 | -0.047 | -0.011 | 21.469 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 30 | GLU | -1 | -0.908 | -0.956 | 22.685 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 31 | PHE | 0 | 0.025 | 0.011 | 22.425 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 32 | TYR | 0 | 0.004 | -0.005 | 16.827 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 33 | ASP | -1 | -0.826 | -0.924 | 20.573 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 34 | HIS | 0 | 0.034 | 0.009 | 20.908 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 35 | ALA | 0 | -0.036 | -0.018 | 21.974 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 36 | LYS | 1 | 0.870 | 0.931 | 23.115 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 37 | THR | 0 | -0.018 | -0.003 | 17.838 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 38 | GLU | -1 | -0.877 | -0.916 | 18.712 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 39 | GLN | 0 | 0.030 | 0.004 | 20.452 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 40 | TRP | 0 | 0.023 | 0.012 | 18.507 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 41 | ASN | 0 | 0.047 | 0.016 | 13.878 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 42 | HIS | 0 | -0.060 | -0.033 | 17.138 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 43 | GLN | 0 | 0.009 | 0.015 | 19.977 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 44 | ILE | 0 | 0.053 | 0.036 | 14.235 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 45 | ILE | 0 | 0.006 | -0.001 | 14.550 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 46 | ASN | 0 | -0.068 | -0.047 | 17.078 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 47 | THR | 0 | -0.030 | -0.018 | 19.255 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 48 | ILE | 0 | 0.014 | 0.001 | 13.507 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 49 | LEU | 0 | -0.004 | 0.002 | 16.494 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 50 | LYS | 1 | 0.966 | 0.983 | 17.917 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 51 | ALA | 0 | 0.006 | 0.006 | 18.836 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 52 | VAL | 0 | 0.021 | 0.003 | 14.473 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 53 | ILE | 0 | -0.009 | 0.013 | 17.824 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 54 | ALA | 0 | -0.015 | 0.000 | 20.314 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 55 | GLU | -1 | -0.788 | -0.868 | 19.965 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 56 | SER | 0 | -0.067 | -0.039 | 18.159 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 57 | GLN | 0 | -0.078 | -0.047 | 20.235 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 58 | PRO | 0 | -0.001 | 0.007 | 23.744 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 59 | SER | 0 | 0.004 | 0.001 | 25.891 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 60 | ASP | -1 | -0.869 | -0.893 | 28.835 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 61 | SER | 0 | 0.051 | 0.006 | 30.200 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 62 | THR | 0 | -0.121 | -0.073 | 32.159 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 63 | THR | 0 | -0.053 | -0.034 | 26.562 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 64 | PRO | 0 | -0.005 | 0.007 | 26.938 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 65 | PRO | 0 | 0.075 | 0.022 | 22.563 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 66 | GLN | 0 | -0.044 | -0.020 | 21.291 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 67 | PHE | 0 | -0.013 | 0.003 | 15.361 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 68 | LYS | 1 | 0.883 | 0.949 | 16.527 | 0.466 | 0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 69 | PHE | 0 | 0.037 | -0.004 | 13.188 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 70 | ALA | 0 | -0.022 | 0.002 | 11.149 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 71 | VAL | 0 | 0.021 | 0.003 | 11.111 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 72 | ASN | 0 | -0.032 | -0.014 | 8.706 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 73 | SER | 0 | 0.032 | 0.004 | 10.312 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 74 | THR | 0 | -0.029 | -0.007 | 8.742 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 75 | ILE | 0 | 0.011 | 0.009 | 10.585 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 76 | VAL | 0 | -0.040 | -0.026 | 9.279 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 77 | GLN | 0 | 0.029 | 0.025 | 12.582 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 78 | HIS | 0 | -0.058 | -0.035 | 13.889 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 79 | LEU | 0 | -0.007 | 0.003 | 14.341 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 113 | GLY | 0 | 0.010 | -0.005 | 10.304 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 114 | MET | 0 | -0.015 | -0.005 | 6.065 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 115 | HIS | 0 | -0.015 | -0.003 | 4.047 | 1.303 | 1.767 | 0.001 | -0.094 | -0.371 | 0.000 |
86 | A | 116 | SER | 0 | 0.007 | 0.006 | 2.391 | -7.207 | -4.314 | 1.647 | -2.011 | -2.530 | -0.006 |
87 | A | 117 | ALA | 0 | 0.028 | 0.004 | 2.268 | -2.200 | 0.414 | 4.305 | -3.429 | -3.490 | -0.028 |
88 | A | 118 | THR | 0 | 0.002 | 0.009 | 1.862 | -13.750 | -15.778 | 8.800 | -2.874 | -3.898 | -0.029 |
89 | A | 119 | GLY | 0 | 0.043 | 0.032 | 3.416 | 1.764 | 2.079 | 0.012 | -0.124 | -0.202 | -0.001 |
90 | A | 120 | ALA | 0 | -0.015 | -0.009 | 6.967 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 121 | PHE | 0 | -0.020 | -0.001 | 9.485 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 122 | TRP | 0 | -0.029 | -0.019 | 6.431 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 123 | ASN | 0 | 0.007 | 0.003 | 13.967 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 124 | ASP | -1 | -0.872 | -0.941 | 12.810 | -0.873 | -0.873 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 125 | LYS | 1 | 0.895 | 0.939 | 13.846 | 0.458 | 0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 126 | THR | 0 | -0.048 | -0.054 | 15.162 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 127 | ASP | -1 | -0.754 | -0.855 | 11.857 | -0.636 | -0.636 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 128 | GLY | 0 | 0.045 | 0.020 | 8.284 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 129 | MET | 0 | -0.046 | -0.004 | 2.273 | -2.094 | -4.510 | 7.285 | -1.598 | -3.271 | -0.003 |
100 | A | 130 | TRP | 0 | 0.013 | 0.011 | 5.720 | 0.551 | 0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 131 | THR | 0 | -0.029 | -0.017 | 2.536 | -8.477 | -6.003 | 3.226 | -1.801 | -3.899 | 0.020 |
102 | A | 132 | TYR | 0 | -0.037 | -0.040 | 5.440 | -0.574 | -0.525 | -0.001 | -0.002 | -0.045 | 0.000 |
103 | A | 133 | LYS | 1 | 0.812 | 0.895 | 6.269 | -1.977 | -1.977 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 134 | HIS | 0 | 0.036 | 0.028 | 7.924 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 135 | GLU | -1 | -0.917 | -0.945 | 10.858 | 1.469 | 1.469 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 136 | GLY | 0 | 0.011 | 0.014 | 12.639 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 137 | ASP | -1 | -0.880 | -0.959 | 15.764 | 0.602 | 0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 138 | GLU | -1 | -0.944 | -0.992 | 18.374 | 0.451 | 0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 139 | SER | 0 | -0.008 | -0.002 | 20.200 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 140 | LYS | 1 | 0.786 | 0.923 | 17.965 | -0.564 | -0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 141 | GLY | 0 | 0.048 | 0.018 | 18.762 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 142 | MET | 0 | -0.082 | -0.042 | 15.257 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 143 | ASP | -1 | -0.791 | -0.870 | 10.389 | 1.636 | 1.636 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 144 | VAL | 0 | -0.004 | -0.003 | 11.274 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 145 | VAL | 0 | -0.025 | -0.006 | 4.587 | 0.249 | 0.361 | -0.001 | -0.008 | -0.103 | 0.000 |
116 | A | 146 | VAL | 0 | 0.000 | 0.000 | 7.681 | -0.580 | -0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 147 | MET | 0 | -0.017 | -0.007 | 4.815 | 0.867 | 0.867 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 148 | LEU | 0 | -0.013 | 0.006 | 7.211 | -0.558 | -0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 149 | ILE | 0 | 0.007 | -0.006 | 5.852 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 150 | TRP | 0 | -0.004 | -0.001 | 8.653 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 151 | ILE | 0 | -0.024 | -0.017 | 11.462 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 152 | ALA | 0 | 0.033 | 0.027 | 14.200 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 153 | VAL | 0 | -0.052 | -0.032 | 17.341 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |