FMODB ID: LJLR9
Calculation Name: 4UZZ-A-Xray323
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4UZZ
Chain ID: A
UniProt ID: Q23KH7
Base Structure: X-ray
Registration Date: 2021-09-07
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200129 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 110 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -792745.083407 |
---|---|
FMO2-HF: Nuclear repulsion | 747969.27147 |
FMO2-HF: Total energy | -44775.811937 |
FMO2-MP2: Total energy | -44905.038579 |
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:232:ACE )
Summations of interaction energy for
fragment #1(A:232:ACE )
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. |
1.072 | 1.861 | -0.007 | -0.391 | -0.392 | 0 |
Interaction energy analysis for fragmet #1(A:232:ACE )
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 | 234 | ALA | 0 | 0.018 | 0.008 | 3.816 | 1.192 | 1.981 | -0.007 | -0.391 | -0.392 | 0.000 |
4 | A | 235 | SER | 0 | -0.013 | 0.002 | 7.173 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 236 | PRO | 0 | 0.103 | 0.040 | 10.820 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 237 | LYS | 1 | 0.982 | 0.993 | 13.246 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 238 | GLN | 0 | 0.036 | -0.012 | 9.314 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 239 | ILE | 0 | 0.025 | 0.031 | 9.486 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 240 | GLN | 0 | 0.018 | 0.001 | 12.522 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 241 | MET | 0 | -0.035 | -0.011 | 14.840 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 242 | TRP | 0 | 0.004 | 0.001 | 12.802 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 243 | ILE | 0 | 0.045 | 0.016 | 14.932 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 244 | ASN | 0 | 0.022 | 0.020 | 17.366 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 245 | ASN | 0 | 0.021 | 0.018 | 16.770 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 246 | VAL | 0 | -0.023 | -0.006 | 17.063 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 247 | ALA | 0 | -0.035 | -0.031 | 19.911 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 248 | GLU | -1 | -0.929 | -0.950 | 22.695 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 249 | ILE | 0 | -0.002 | 0.001 | 22.901 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 250 | ARG | 1 | 0.963 | 0.964 | 22.629 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 251 | LYS | 1 | 0.967 | 0.981 | 24.756 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 252 | THR | 0 | -0.035 | -0.026 | 28.225 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 253 | LYS | 1 | 0.909 | 0.979 | 27.836 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 254 | GLN | 0 | -0.048 | -0.033 | 30.602 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 255 | PRO | 0 | 0.032 | 0.029 | 32.129 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 256 | HIS | 0 | -0.022 | -0.017 | 33.822 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 257 | SER | 0 | -0.046 | -0.015 | 31.441 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 258 | VAL | 0 | 0.044 | 0.032 | 28.802 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 259 | SER | 0 | -0.080 | -0.049 | 25.381 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 260 | TYR | 0 | -0.011 | -0.029 | 25.230 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 261 | THR | 0 | -0.083 | -0.062 | 18.816 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 262 | LYS | 1 | 0.851 | 0.924 | 16.672 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 263 | PRO | 0 | 0.006 | -0.003 | 21.217 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 264 | MET | 0 | -0.030 | -0.001 | 24.447 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 265 | PRO | 0 | 0.046 | 0.022 | 27.587 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 266 | GLU | -1 | -0.912 | -0.947 | 30.537 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 267 | ILE | 0 | 0.012 | -0.011 | 33.423 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 268 | ASP | -1 | -0.893 | -0.972 | 36.225 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 269 | GLU | -1 | -0.939 | -0.959 | 33.325 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 270 | LEU | 0 | -0.067 | -0.036 | 33.106 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 271 | MET | 0 | -0.097 | -0.044 | 37.109 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 272 | GLN | 0 | -0.071 | -0.015 | 39.762 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 273 | GLU | -1 | -0.903 | -0.933 | 41.696 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 274 | TRP | 0 | -0.026 | -0.028 | 38.874 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 275 | PRO | 0 | 0.017 | 0.007 | 40.003 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 276 | GLN | 0 | 0.030 | 0.003 | 43.345 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 277 | GLU | -1 | -0.884 | -0.948 | 42.987 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 278 | ILE | 0 | 0.014 | 0.011 | 38.305 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 279 | GLU | -1 | -0.915 | -0.961 | 42.462 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 280 | GLU | -1 | -1.004 | -1.004 | 45.395 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 281 | ILE | 0 | -0.047 | -0.038 | 41.152 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 282 | LEU | 0 | -0.013 | -0.011 | 40.885 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 283 | GLN | 0 | -0.049 | 0.005 | 44.627 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 284 | HIS | 0 | -0.055 | -0.035 | 46.992 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 285 | LEU | 0 | 0.010 | 0.023 | 40.291 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 286 | LYS | 1 | 0.837 | 0.920 | 44.597 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 287 | ILE | 0 | 0.002 | -0.013 | 41.957 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 288 | PRO | 0 | 0.073 | 0.053 | 40.290 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 289 | SER | 0 | -0.046 | -0.039 | 41.094 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 290 | GLU | -1 | -0.976 | -0.990 | 41.985 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 291 | GLU | -1 | -0.930 | -0.954 | 39.623 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 292 | LEU | 0 | -0.031 | -0.019 | 39.959 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 293 | ASP | -1 | -0.973 | -0.988 | 35.054 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 294 | PHE | 0 | 0.036 | 0.032 | 35.287 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 295 | ASN | 0 | -0.075 | -0.039 | 32.701 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 296 | LEU | 0 | 0.024 | -0.008 | 34.649 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 297 | SER | 0 | -0.038 | -0.025 | 28.740 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 298 | ASP | -1 | -0.808 | -0.905 | 30.931 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 299 | PHE | 0 | 0.001 | 0.007 | 32.457 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 300 | CYS | 0 | -0.038 | -0.027 | 32.058 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 301 | LYS | 1 | 0.955 | 0.981 | 25.512 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 302 | LEU | 0 | 0.008 | 0.025 | 31.064 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 303 | ALA | 0 | 0.018 | 0.002 | 34.080 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 304 | CYS | 0 | -0.056 | -0.031 | 30.847 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 305 | ALA | 0 | -0.014 | 0.001 | 31.484 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 306 | ILE | 0 | -0.049 | -0.030 | 32.540 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 307 | LEU | 0 | -0.033 | -0.020 | 35.029 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 308 | ASP | -1 | -0.871 | -0.916 | 32.227 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 309 | ILE | 0 | -0.070 | -0.022 | 29.743 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 310 | PRO | 0 | -0.020 | -0.001 | 25.208 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 311 | VAL | 0 | 0.044 | 0.006 | 24.570 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 312 | HIS | 0 | -0.012 | -0.010 | 20.424 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 313 | ASP | -1 | -0.886 | -0.948 | 17.056 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 314 | GLN | 0 | -0.117 | -0.050 | 14.689 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 315 | PRO | 0 | 0.030 | -0.004 | 18.341 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 316 | ASN | 0 | 0.021 | -0.002 | 17.734 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 317 | GLU | -1 | -0.926 | -0.959 | 19.494 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 318 | SER | 0 | -0.067 | -0.042 | 22.421 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 319 | ASN | 0 | 0.038 | 0.022 | 22.099 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 320 | VAL | 0 | 0.035 | 0.011 | 24.041 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 321 | ILE | 0 | -0.025 | -0.007 | 27.379 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 322 | GLU | -1 | -0.833 | -0.900 | 23.984 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 323 | SER | 0 | 0.045 | 0.001 | 27.589 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 324 | LEU | 0 | 0.013 | -0.008 | 29.215 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 325 | HIS | 0 | 0.011 | 0.057 | 30.977 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 326 | VAL | 0 | 0.053 | 0.038 | 30.031 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 327 | LEU | 0 | 0.039 | 0.031 | 32.926 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 328 | PHE | 0 | -0.043 | -0.036 | 35.454 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 329 | THR | 0 | -0.033 | -0.028 | 35.014 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 330 | LEU | 0 | 0.026 | 0.029 | 36.899 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 331 | TYR | 0 | -0.027 | -0.016 | 38.638 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 332 | SER | 0 | -0.064 | -0.031 | 40.558 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 333 | GLU | -1 | -0.897 | -0.973 | 40.278 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 334 | PHE | 0 | 0.035 | 0.031 | 42.259 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 335 | LYS | 1 | 0.818 | 0.894 | 44.845 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 336 | SER | 0 | -0.051 | -0.010 | 45.628 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 337 | ASN | 0 | 0.065 | 0.032 | 46.478 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 338 | GLN | 0 | 0.036 | 0.032 | 48.838 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 339 | HIS | 0 | -0.129 | -0.051 | 50.781 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 340 | PHE | 0 | -0.028 | -0.023 | 52.743 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 341 | NME | 0 | 0.006 | 0.016 | 52.083 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |