
FMODB ID: 7YN9K
Calculation Name: 1GL2-A-Xray547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
PDB ID: 1GL2
Chain ID: A
UniProt ID: O70439
Base Structure: X-ray
Registration Date: 2025-09-02
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptAll |
Protonation | MOE:Protonate 3D |
Complement | MOE:Homology Modeling |
Water | No |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 54 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
FMO2-HF: Electronic energy | -219535.507668 |
---|---|
FMO2-HF: Nuclear repulsion | 197591.227144 |
FMO2-HF: Total energy | -21944.280524 |
FMO2-MP2: Total energy | -22008.531855 |
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:11:ARG)
Summations of interaction energy for
fragment #1(A:11:ARG)
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. |
2.139 | 6.052 | 15.172 | -6.759 | -12.328 | 0.03 |
Interaction energy analysis for fragmet #1(A:11:ARG)
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 | 13 | ARG | 1 | 1.021 | 1.001 | 2.032 | 7.337 | 8.414 | 13.391 | -5.652 | -8.817 | 0.041 |
4 | A | 14 | ASN | 0 | -0.037 | -0.020 | 2.135 | -0.230 | 2.057 | 1.777 | -0.985 | -3.080 | -0.011 |
5 | A | 15 | LEU | 0 | 0.046 | 0.028 | 4.084 | 5.436 | 5.985 | 0.004 | -0.122 | -0.431 | 0.000 |
6 | A | 16 | GLN | 0 | 0.000 | -0.004 | 5.836 | 2.927 | 2.927 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 17 | SER | 0 | 0.062 | 0.037 | 6.673 | 3.779 | 3.779 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 18 | GLU | -1 | -0.906 | -0.956 | 7.585 | -29.359 | -29.359 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 19 | VAL | 0 | -0.030 | -0.010 | 9.926 | 3.087 | 3.087 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 20 | GLU | -1 | -0.954 | -0.979 | 10.752 | -21.096 | -21.096 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 21 | GLY | 0 | 0.013 | 0.007 | 12.441 | 1.888 | 1.888 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 22 | VAL | 0 | 0.008 | -0.006 | 13.785 | 1.747 | 1.747 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 23 | LYS | 1 | 0.985 | 0.996 | 15.584 | 17.801 | 17.801 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 24 | ASN | 0 | 0.010 | 0.028 | 17.032 | 1.948 | 1.948 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 25 | ILE | 0 | 0.004 | 0.002 | 16.929 | 1.025 | 1.025 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 26 | MET | 0 | 0.003 | -0.003 | 19.438 | 0.913 | 0.913 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 27 | THR | 0 | -0.015 | -0.020 | 21.022 | 0.752 | 0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 28 | GLN | 0 | 0.001 | -0.011 | 21.093 | 0.942 | 0.942 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 29 | ASN | 0 | -0.021 | -0.018 | 23.059 | 0.837 | 0.837 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 30 | VAL | 0 | 0.001 | 0.018 | 25.738 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 31 | GLU | -1 | -0.873 | -0.939 | 27.451 | -10.275 | -10.275 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 32 | ARG | 1 | 0.857 | 0.920 | 23.879 | 12.733 | 12.733 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 33 | ILE | 0 | -0.054 | -0.025 | 30.129 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 34 | LEU | 0 | 0.012 | 0.012 | 31.233 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 35 | ALA | 0 | 0.082 | 0.044 | 33.478 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 36 | ARG | 1 | 0.904 | 0.951 | 34.025 | 9.615 | 9.615 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 37 | GLY | 0 | 0.010 | 0.007 | 36.088 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 38 | GLU | -1 | -0.888 | -0.940 | 38.007 | -8.187 | -8.187 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 39 | ASN | 0 | -0.063 | -0.051 | 37.379 | 0.406 | 0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 40 | LEU | 0 | -0.048 | -0.022 | 38.075 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 41 | ASP | -1 | -0.827 | -0.884 | 41.680 | -7.399 | -7.399 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 42 | HIS | 0 | -0.027 | -0.008 | 43.856 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 43 | LEU | 0 | -0.039 | -0.026 | 43.487 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 44 | ARG | 1 | 0.884 | 0.929 | 44.474 | 7.290 | 7.290 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 45 | ASN | 0 | 0.065 | 0.039 | 47.442 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 46 | LYS | 1 | 0.924 | 0.965 | 49.261 | 6.477 | 6.477 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 47 | THR | 0 | -0.079 | -0.051 | 48.701 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 48 | GLU | -1 | -0.912 | -0.960 | 50.654 | -6.308 | -6.308 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 49 | ASP | -1 | -0.882 | -0.939 | 53.625 | -5.860 | -5.860 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 50 | LEU | 0 | -0.061 | -0.017 | 53.297 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 51 | GLU | 0 | -0.064 | -0.060 | 55.016 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 52 | ALA | 0 | 0.108 | 0.064 | 56.926 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 53 | THR | 0 | -0.056 | -0.044 | 59.038 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 54 | SER | 0 | -0.089 | -0.060 | 59.173 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 55 | GLU | -1 | -0.845 | -0.886 | 60.557 | -5.291 | -5.291 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 56 | HIS | 0 | 0.026 | 0.026 | 63.190 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 57 | PHE | 0 | 0.015 | 0.013 | 63.684 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 58 | LYS | 1 | 0.978 | 0.997 | 64.309 | 5.139 | 5.139 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 59 | THR | 0 | -0.017 | -0.029 | 66.566 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 60 | THR | 0 | -0.063 | -0.042 | 68.908 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 61 | SER | 0 | -0.017 | -0.025 | 68.442 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 62 | GLN | 0 | -0.089 | -0.047 | 69.760 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 63 | LYS | 1 | 0.810 | 0.914 | 72.606 | 4.541 | 4.541 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 64 | VAL | -1 | -0.910 | -0.924 | 74.374 | -4.182 | -4.182 | 0.000 | 0.000 | 0.000 | 0.000 |