FMODB ID: K3L13
Calculation Name: 1U0S-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1U0S
Chain ID: A
UniProt ID: Q56310
Base Structure: X-ray
Registration Date: 2023-06-20
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 | 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 | 86 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -619955.30284 |
---|---|
FMO2-HF: Nuclear repulsion | 585721.105304 |
FMO2-HF: Total energy | -34234.197536 |
FMO2-MP2: Total energy | -34336.285871 |
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:175:GLY)
Summations of interaction energy for
fragment #1(A:175:GLY)
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. |
0.463 | 1.315 | 0.011 | -0.448 | -0.414 | 0.001 |
Interaction energy analysis for fragmet #1(A:175:GLY)
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 | 177 | LYS | 1 | 0.808 | 0.893 | 3.762 | 0.413 | 1.265 | 0.011 | -0.448 | -0.414 | 0.001 |
4 | A | 178 | THR | 0 | 0.025 | 0.002 | 6.505 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 179 | PHE | 0 | -0.038 | -0.021 | 9.655 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 180 | TYR | 0 | -0.052 | -0.028 | 13.141 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 181 | ILE | 0 | -0.004 | -0.016 | 15.908 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 182 | LYS | 1 | 0.790 | 0.887 | 19.122 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 183 | VAL | 0 | 0.002 | -0.005 | 22.937 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 184 | ILE | 0 | 0.012 | 0.003 | 25.295 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 185 | LEU | 0 | -0.015 | -0.009 | 28.894 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 186 | LYS | 1 | 0.892 | 0.932 | 31.856 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 187 | GLU | -1 | -0.845 | -0.919 | 35.486 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 188 | GLY | 0 | -0.031 | -0.004 | 38.430 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 189 | THR | 0 | -0.065 | -0.053 | 33.165 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 190 | GLN | 0 | -0.007 | -0.009 | 36.627 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 191 | LEU | 0 | -0.022 | -0.005 | 35.863 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 192 | LYS | 1 | 0.964 | 0.991 | 32.707 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 193 | SER | 0 | 0.010 | -0.019 | 31.127 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 194 | ALA | 0 | -0.017 | -0.007 | 30.031 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 195 | ARG | 1 | 0.795 | 0.891 | 29.699 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 196 | ILE | 0 | 0.030 | 0.007 | 25.593 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 197 | TYR | 0 | -0.003 | -0.011 | 25.526 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 198 | LEU | 0 | -0.009 | -0.008 | 25.085 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 199 | VAL | 0 | 0.004 | -0.002 | 21.139 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 200 | PHE | 0 | 0.027 | 0.009 | 20.926 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 201 | HIS | 0 | 0.035 | 0.039 | 20.423 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 202 | LYS | 1 | 0.803 | 0.891 | 20.009 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 203 | LEU | 0 | -0.006 | -0.017 | 15.784 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 204 | GLU | -1 | -0.885 | -0.932 | 15.908 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 205 | GLU | -1 | -0.869 | -0.914 | 16.851 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 206 | LEU | 0 | -0.064 | -0.045 | 14.026 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 207 | LYS | 1 | 0.812 | 0.909 | 12.219 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 208 | CYS | 0 | -0.069 | -0.023 | 11.503 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 209 | GLU | -1 | -0.885 | -0.937 | 12.169 | 0.557 | 0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 210 | VAL | 0 | 0.009 | -0.008 | 13.777 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 211 | VAL | 0 | 0.002 | 0.016 | 12.907 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 212 | ARG | 1 | 0.867 | 0.916 | 16.227 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 213 | THR | 0 | -0.019 | -0.023 | 19.382 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 214 | ILE | 0 | -0.034 | 0.012 | 22.234 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 215 | PRO | 0 | 0.052 | 0.032 | 25.318 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 216 | SER | 0 | -0.007 | -0.042 | 26.125 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 217 | VAL | 0 | 0.037 | 0.001 | 24.158 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 218 | GLU | -1 | -0.840 | -0.912 | 27.048 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 219 | GLU | -1 | -0.831 | -0.895 | 30.215 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 220 | ILE | 0 | -0.036 | -0.019 | 25.590 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 221 | GLU | -1 | -0.963 | -0.996 | 27.894 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 222 | GLU | -1 | -0.899 | -0.953 | 31.454 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 223 | GLU | -1 | -0.852 | -0.903 | 33.556 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 224 | LYS | 1 | 0.792 | 0.926 | 33.844 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 225 | PHE | 0 | -0.073 | -0.049 | 30.915 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 226 | GLU | -1 | -0.869 | -0.929 | 33.529 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 227 | ASN | 0 | -0.071 | -0.032 | 33.288 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 228 | GLU | -1 | -0.853 | -0.935 | 28.211 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 229 | VAL | 0 | 0.022 | 0.030 | 24.533 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 230 | GLU | -1 | -0.857 | -0.904 | 22.459 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 231 | LEU | 0 | -0.005 | -0.006 | 18.891 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 232 | PHE | 0 | -0.050 | -0.025 | 12.384 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 233 | VAL | 0 | 0.017 | 0.007 | 12.994 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 234 | ILE | 0 | 0.023 | 0.017 | 7.760 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 235 | SER | 0 | -0.004 | -0.026 | 8.658 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 236 | PRO | 0 | 0.007 | 0.013 | 6.727 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 237 | VAL | 0 | -0.025 | -0.003 | 7.788 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 238 | ASH | 0 | -0.020 | -0.055 | 9.724 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 239 | LEU | 0 | 0.062 | 0.035 | 10.818 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 240 | GLU | -1 | -0.759 | -0.827 | 14.028 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 241 | LYS | 1 | 0.861 | 0.914 | 14.018 | 0.449 | 0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 242 | LEU | 0 | 0.041 | 0.036 | 13.263 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 243 | SER | 0 | -0.003 | -0.027 | 15.803 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 244 | GLH | 0 | -0.028 | -0.013 | 18.965 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 245 | ALA | 0 | 0.015 | 0.026 | 18.294 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 246 | LEU | 0 | 0.035 | 0.014 | 18.751 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 247 | SER | 0 | -0.080 | -0.048 | 21.609 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 248 | SER | 0 | -0.071 | -0.045 | 23.524 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 249 | ILE | 0 | -0.028 | 0.001 | 23.104 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 250 | ALA | 0 | 0.004 | -0.005 | 27.053 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 251 | ASP | -1 | -0.853 | -0.936 | 30.748 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 252 | ILE | 0 | 0.063 | 0.041 | 26.325 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 253 | GLU | -1 | -0.917 | -0.936 | 30.158 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 254 | ARG | 1 | 0.904 | 0.943 | 26.553 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 255 | VAL | 0 | 0.052 | 0.038 | 21.498 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 256 | ILE | 0 | -0.075 | -0.033 | 21.878 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 257 | ILE | 0 | 0.030 | 0.018 | 16.047 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 258 | LYS | 1 | 0.920 | 0.958 | 16.714 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 259 | GLU | -1 | -0.758 | -0.856 | 9.065 | -0.726 | -0.726 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 260 | VAL | 0 | -0.030 | -0.002 | 10.436 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |