![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: LZQY9
Calculation Name: 1B6W-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1B6W
Chain ID: A
UniProt ID: P19267
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 | 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 | 68 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -346174.070487 |
---|---|
FMO2-HF: Nuclear repulsion | 319882.494269 |
FMO2-HF: Total energy | -26291.576217 |
FMO2-MP2: Total energy | -26368.460908 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F026642/ligand_interaction/ligand_F026642.png)
Ligand Interaction
![ligand interaction](./Kdata/F026642/ligand_interaction/ligand_interaction_F026642.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:1:MED)
Summations of interaction energy for
fragment #1(A:1:MED)
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. |
-22.401 | -11.617 | 8.936 | -7.158 | -12.561 | -0.05 |
Interaction energy analysis for fragmet #1(A:1:MED)
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 | 3 | LEU | 0 | -0.074 | -0.034 | 3.151 | 1.300 | 3.918 | 0.065 | -1.100 | -1.582 | 0.004 |
4 | A | 4 | PRO | 0 | 0.016 | 0.016 | 2.781 | -2.776 | -1.532 | 0.395 | -0.757 | -0.882 | -0.009 |
5 | A | 5 | ILE | 0 | 0.078 | 0.007 | 2.911 | -0.518 | 0.199 | 0.273 | -0.168 | -0.822 | 0.001 |
6 | A | 6 | ALA | 0 | -0.007 | 0.000 | 5.728 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | PRO | 0 | -0.038 | -0.035 | 7.981 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ILE | 0 | 0.079 | 0.048 | 5.408 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | GLY | 0 | -0.007 | -0.005 | 8.563 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ARG | 1 | 0.928 | 0.952 | 11.011 | 0.822 | 0.822 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ILE | 0 | 0.063 | 0.051 | 10.314 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | ILE | 0 | -0.023 | -0.011 | 9.819 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | LYS | 1 | 0.769 | 0.845 | 13.943 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | ASP | -1 | -0.912 | -0.937 | 16.518 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ALA | 0 | -0.065 | -0.022 | 17.047 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | GLY | 0 | 0.030 | 0.013 | 18.701 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ALA | 0 | -0.035 | -0.001 | 16.898 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | GLU | -1 | -0.730 | -0.852 | 18.930 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ARG | 1 | 0.792 | 0.885 | 18.506 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.006 | -0.002 | 12.082 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | SER | 0 | 0.027 | 0.026 | 13.469 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ASP | -1 | -0.807 | -0.933 | 10.385 | 0.658 | 0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ASP | -1 | -0.909 | -0.955 | 8.600 | 2.164 | 2.164 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ALA | 0 | 0.022 | 0.019 | 8.487 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | ARG | 1 | 0.855 | 0.925 | 7.592 | -0.475 | -0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | ILE | 0 | 0.005 | -0.008 | 4.032 | -0.655 | -0.241 | 0.016 | -0.095 | -0.334 | 0.000 |
27 | A | 27 | THR | 0 | 0.009 | 0.015 | 3.594 | -0.309 | 0.243 | 0.011 | -0.251 | -0.312 | -0.002 |
28 | A | 28 | LEU | 0 | 0.012 | 0.014 | 5.959 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ALA | 0 | -0.016 | -0.012 | 2.246 | -0.261 | -0.904 | 2.334 | -0.497 | -1.195 | 0.001 |
30 | A | 30 | LYS | 1 | 0.964 | 0.975 | 2.543 | -11.438 | -9.657 | 1.993 | -0.816 | -2.958 | -0.003 |
31 | A | 31 | ILE | 0 | 0.068 | 0.053 | 3.545 | -0.428 | -0.379 | 0.029 | 0.110 | -0.187 | 0.000 |
32 | A | 32 | LEU | 0 | -0.036 | -0.029 | 6.233 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | GLU | -1 | -0.754 | -0.856 | 2.431 | -15.254 | -11.476 | 3.819 | -3.519 | -4.079 | -0.042 |
34 | A | 34 | GLU | -1 | -0.968 | -0.990 | 5.560 | 1.779 | 1.779 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | MET | 0 | 0.018 | 0.012 | 8.117 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | GLY | 0 | 0.001 | -0.006 | 9.121 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ARG | 1 | 0.844 | 0.903 | 3.393 | 1.011 | 1.285 | 0.001 | -0.065 | -0.210 | 0.000 |
38 | A | 38 | ASP | -1 | -0.873 | -0.922 | 10.123 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ILE | 0 | -0.044 | -0.020 | 13.363 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ALA | 0 | -0.004 | -0.006 | 12.173 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | SER | 0 | 0.009 | 0.008 | 13.809 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | GLU | -1 | -0.836 | -0.925 | 15.306 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ALA | 0 | 0.025 | 0.005 | 17.356 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ILE | 0 | -0.007 | -0.005 | 14.811 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | LYS | 1 | 0.819 | 0.902 | 18.927 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | LEU | 0 | -0.027 | -0.010 | 21.742 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | ALA | 0 | 0.027 | 0.015 | 21.956 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ARG | 1 | 0.930 | 0.971 | 21.876 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | HIS | 0 | -0.039 | -0.013 | 25.000 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ALA | 0 | -0.018 | 0.003 | 27.105 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | GLY | 0 | -0.001 | 0.006 | 28.510 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ARG | 1 | 0.708 | 0.822 | 23.884 | 0.369 | 0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | LYS | 1 | 0.981 | 0.972 | 23.047 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | THR | 0 | -0.008 | 0.005 | 21.383 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | ILE | 0 | 0.014 | 0.017 | 17.402 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | LYS | 1 | 0.854 | 0.903 | 20.370 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ALA | 0 | 0.053 | 0.012 | 21.300 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | GLU | -1 | -0.782 | -0.871 | 22.353 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ASP | -1 | -0.738 | -0.836 | 20.992 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ILE | 0 | 0.027 | 0.005 | 16.262 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | GLU | -1 | -0.841 | -0.903 | 19.740 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | LEU | 0 | -0.019 | -0.017 | 22.127 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ALA | 0 | 0.015 | -0.004 | 19.053 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | VAL | 0 | -0.002 | 0.000 | 17.157 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ARG | 1 | 0.826 | 0.903 | 19.716 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | ARG | 1 | 0.804 | 0.917 | 22.578 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | PHE | 0 | 0.023 | 0.029 | 16.036 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | LYS | 1 | 0.938 | 0.976 | 20.911 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |