
FMODB ID: JQG49
Calculation Name: 3LAX-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3LAX
Chain ID: A
UniProt ID: A6L0Y5
Base Structure: X-ray
Registration Date: 2023-09-23
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
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 | 109 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -857185.381298 |
---|---|
FMO2-HF: Nuclear repulsion | 814350.081384 |
FMO2-HF: Total energy | -42835.299915 |
FMO2-MP2: Total energy | -42961.778938 |
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:324:SER)
Summations of interaction energy for
fragment #1(A:324:SER)
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. |
-46.516 | -37.714 | 19.345 | -13.577 | -14.568 | -0.082 |
Interaction energy analysis for fragmet #1(A:324:SER)
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 | 326 | ALA | 0 | 0.007 | -0.004 | 2.177 | -5.061 | -2.462 | 4.810 | -3.530 | -3.879 | 0.029 |
4 | A | 327 | ASP | -1 | -0.866 | -0.942 | 1.954 | -34.007 | -32.612 | 11.296 | -6.920 | -5.772 | -0.082 |
5 | A | 328 | ASP | -1 | -0.933 | -0.960 | 4.399 | -0.558 | -0.356 | -0.001 | -0.029 | -0.172 | 0.000 |
6 | A | 329 | MET | 0 | -0.066 | -0.026 | 7.347 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 330 | ILE | 0 | 0.011 | 0.019 | 9.600 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 331 | ILE | 0 | 0.000 | -0.005 | 12.122 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 332 | LEU | 0 | 0.017 | 0.007 | 15.906 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 333 | LYN | 0 | 0.002 | 0.005 | 18.070 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 334 | GLY | 0 | -0.010 | 0.008 | 20.933 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 335 | VAL | 0 | -0.017 | 0.000 | 17.642 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 336 | ASN | 0 | -0.005 | -0.019 | 15.404 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 337 | ILE | 0 | -0.009 | -0.007 | 11.732 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 338 | PHE | 0 | 0.050 | 0.015 | 8.888 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 339 | PRO | 0 | -0.001 | 0.010 | 6.087 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 340 | ILE | 0 | 0.062 | 0.032 | 5.014 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 341 | GLN | 0 | -0.021 | -0.022 | 6.814 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 342 | ILE | 0 | -0.008 | -0.012 | 9.765 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 343 | GLU | -1 | -0.868 | -0.900 | 5.411 | 1.970 | 2.021 | -0.001 | 0.000 | -0.049 | 0.000 |
21 | A | 344 | THR | 0 | -0.025 | -0.028 | 8.928 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 345 | ILE | 0 | -0.006 | 0.005 | 11.291 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 346 | LEU | 0 | -0.025 | -0.020 | 11.010 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 347 | LEU | 0 | 0.004 | -0.007 | 9.433 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 348 | GLN | 0 | -0.045 | -0.008 | 13.508 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 349 | PHE | 0 | -0.007 | 0.008 | 16.750 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 350 | LYS | 1 | 0.871 | 0.926 | 18.173 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 351 | GLU | -1 | -0.876 | -0.936 | 20.345 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 352 | LEU | 0 | -0.035 | -0.015 | 15.892 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 353 | GLY | 0 | -0.020 | -0.009 | 15.160 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 354 | SER | 0 | -0.016 | -0.033 | 10.056 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 355 | ASP | -1 | -0.882 | -0.911 | 9.278 | 0.618 | 0.618 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 356 | TYR | 0 | -0.022 | -0.068 | 5.227 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 357 | LEU | 0 | -0.026 | -0.017 | 8.399 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 358 | ILE | 0 | 0.032 | 0.025 | 8.089 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 359 | THR | 0 | -0.036 | -0.027 | 10.577 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 360 | LEU | 0 | -0.009 | 0.006 | 12.465 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 361 | GLU | -1 | -0.853 | -0.935 | 15.388 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 362 | THR | 0 | -0.009 | -0.027 | 18.771 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 363 | ALA | 0 | 0.010 | 0.027 | 22.284 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 364 | GLU | -1 | -0.926 | -0.960 | 24.726 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 365 | SER | 0 | -0.110 | -0.062 | 27.684 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 366 | ASN | 0 | -0.051 | -0.023 | 24.272 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 367 | ASP | -1 | -0.790 | -0.911 | 19.717 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 368 | GLU | -1 | -0.963 | -0.969 | 20.274 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 369 | MET | 0 | -0.001 | -0.007 | 13.229 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 370 | THR | 0 | -0.020 | -0.002 | 15.252 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 371 | VAL | 0 | -0.013 | -0.013 | 12.478 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 372 | GLU | -1 | -0.813 | -0.883 | 13.492 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 373 | VAL | 0 | 0.043 | 0.005 | 12.690 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 374 | GLU | -1 | -0.782 | -0.867 | 13.825 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 375 | LEU | 0 | 0.004 | 0.007 | 15.896 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 376 | SER | 0 | -0.002 | 0.002 | 18.645 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 377 | GLN | 0 | 0.003 | -0.026 | 19.813 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 378 | LEU | 0 | -0.046 | -0.025 | 22.525 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 379 | PHE | 0 | 0.016 | 0.017 | 23.214 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 380 | THR | 0 | -0.016 | -0.023 | 25.019 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 381 | ASP | -1 | -0.920 | -0.945 | 27.907 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 382 | ASP | -1 | -0.802 | -0.878 | 29.289 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 383 | TYR | 0 | 0.040 | 0.002 | 27.411 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 384 | GLY | 0 | 0.038 | 0.026 | 29.364 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 385 | ARG | 1 | 0.854 | 0.896 | 28.345 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 386 | LEU | 0 | 0.039 | 0.033 | 23.061 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 387 | GLN | 0 | -0.027 | -0.001 | 25.008 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 388 | ALA | 0 | -0.036 | -0.019 | 26.302 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 389 | LEU | 0 | 0.028 | 0.021 | 21.086 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 390 | THR | 0 | 0.018 | -0.012 | 21.584 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 391 | ARG | 1 | 0.909 | 0.968 | 22.055 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 392 | GLU | -1 | -0.795 | -0.866 | 22.466 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 393 | ILE | 0 | 0.021 | 0.019 | 16.927 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 394 | THR | 0 | -0.057 | -0.054 | 18.757 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 395 | ARG | 1 | 0.795 | 0.889 | 20.566 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 396 | GLN | 0 | 0.017 | -0.015 | 18.951 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 397 | LEU | 0 | 0.007 | 0.013 | 13.900 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 398 | LYS | 1 | 0.894 | 0.949 | 17.133 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 399 | ASP | -1 | -0.969 | -0.993 | 19.836 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 400 | GLU | -1 | -0.883 | -0.908 | 14.754 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 401 | ILE | 0 | -0.036 | -0.028 | 13.623 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 402 | LEU | 0 | 0.002 | 0.017 | 16.781 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 403 | VAL | 0 | -0.033 | -0.021 | 17.322 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 404 | THR | 0 | -0.021 | -0.030 | 19.704 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 405 | PRO | 0 | 0.040 | 0.039 | 16.372 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 406 | ARG | 1 | 0.936 | 0.962 | 18.428 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 407 | VAL | 0 | 0.017 | 0.007 | 17.339 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 408 | LYS | 1 | 0.796 | 0.891 | 17.549 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 409 | LEU | 0 | 0.039 | 0.028 | 17.464 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 410 | VAL | 0 | -0.022 | -0.009 | 16.418 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 411 | PRO | 0 | 0.024 | -0.003 | 18.942 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 412 | LYS | 1 | 0.961 | 0.992 | 17.500 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 413 | GLY | 0 | -0.074 | -0.043 | 16.578 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 414 | ALA | 0 | -0.033 | -0.006 | 16.966 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 415 | LEU | 0 | -0.011 | 0.010 | 11.859 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 416 | PRO | 0 | -0.018 | -0.025 | 10.861 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 417 | LYS | 1 | 0.860 | 0.923 | 9.966 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 418 | SER | 0 | -0.050 | -0.017 | 10.277 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 419 | GLU | -1 | -0.810 | -0.908 | 6.198 | 0.519 | 0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 420 | GLY | 0 | -0.041 | -0.011 | 7.597 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 421 | LYS | 1 | 0.890 | 0.926 | 3.151 | -2.712 | -2.059 | 0.039 | -0.229 | -0.463 | 0.001 |
99 | A | 422 | ALA | 0 | 0.004 | 0.012 | 2.392 | -2.624 | -0.643 | 2.298 | -1.893 | -2.385 | -0.018 |
100 | A | 423 | VAL | 0 | 0.010 | 0.002 | 2.557 | -2.801 | -1.425 | 0.876 | -0.867 | -1.385 | -0.012 |
101 | A | 424 | ARG | 1 | 0.876 | 0.936 | 3.240 | -1.786 | -1.284 | 0.029 | -0.107 | -0.424 | 0.000 |
102 | A | 425 | VAL | 0 | -0.026 | -0.007 | 5.202 | -0.067 | -0.024 | -0.001 | -0.002 | -0.039 | 0.000 |
103 | A | 426 | LYS | 1 | 0.859 | 0.935 | 7.793 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 427 | ASP | -1 | -0.792 | -0.888 | 10.932 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 428 | LEU | 0 | -0.049 | -0.024 | 13.345 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 429 | ARG | 1 | 0.739 | 0.854 | 15.131 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 430 | LYS | 1 | 0.907 | 0.945 | 18.945 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 431 | THR | 0 | 0.025 | 0.008 | 17.963 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 432 | PHE | 0 | -0.011 | 0.013 | 20.346 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |