FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2025-10-17
All entries: 77277
Number of unique PDB entries: 32023
FMODB ID: Z7G8N
Calculation Name: 1IOX-A-Other547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1IOX
Chain ID: A
UniProt ID: P35070
Base Structure: SolutionNMR
Registration Date: 2025-10-03
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 |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 50 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -236162.492769 |
|---|---|
| FMO2-HF: Nuclear repulsion | 214286.913636 |
| FMO2-HF: Total energy | -21875.579133 |
| FMO2-MP2: Total energy | -21934.876912 |
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:1:ARG)
Summations of interaction energy for
fragment #1(A:1: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. |
| 55.272 | 56.742 | -0.019 | -0.742 | -0.709 | -0.001 |
Interaction energy analysis for fragmet #1(A:1: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 | 3 | GLY | 0 | 0.044 | 0.016 | 3.874 | -2.414 | -0.944 | -0.019 | -0.742 | -0.709 | -0.001 |
| 4 | A | 4 | HIS | 0 | 0.010 | 0.013 | 6.858 | 1.157 | 1.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | PHE | 0 | 0.004 | 0.013 | 8.410 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | SER | 0 | 0.070 | 0.042 | 13.246 | 0.670 | 0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | ARG | 1 | 0.890 | 0.944 | 16.158 | 33.102 | 33.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | CYS | 0 | 0.006 | 0.020 | 18.774 | 0.651 | 0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | PRO | 0 | 0.000 | 0.003 | 22.327 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | LYS | 1 | 0.995 | 0.961 | 24.702 | 21.150 | 21.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | GLN | 0 | 0.017 | 0.016 | 28.052 | 0.576 | 0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | TYR | 0 | 0.039 | 0.019 | 26.350 | 0.435 | 0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | LYS | 1 | 0.809 | 0.918 | 24.218 | 22.966 | 22.966 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | HIS | 0 | 0.068 | 0.032 | 29.017 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | TYR | 0 | 0.006 | -0.006 | 25.230 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | CYS | 0 | -0.034 | -0.023 | 27.482 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | ILE | 0 | 0.034 | 0.042 | 29.159 | -0.585 | -0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | LYS | 1 | 0.881 | 0.952 | 30.222 | 17.666 | 17.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | GLY | 0 | 0.098 | 0.049 | 26.753 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | ARG | 1 | 0.852 | 0.919 | 21.439 | 25.211 | 25.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | CYS | 0 | 0.051 | 0.022 | 21.454 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | ARG | 1 | 0.861 | 0.934 | 14.738 | 33.194 | 33.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | PHE | 0 | 0.098 | 0.043 | 18.146 | 0.433 | 0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | VAL | 0 | -0.029 | -0.008 | 13.060 | -1.420 | -1.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | VAL | 0 | 0.011 | -0.001 | 15.621 | 1.244 | 1.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | ALA | 0 | -0.002 | -0.004 | 13.143 | 0.936 | 0.936 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | GLU | -1 | -0.927 | -0.958 | 12.050 | -41.777 | -41.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | GLN | 0 | 0.004 | 0.001 | 15.235 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | THR | 0 | 0.010 | 0.006 | 16.646 | 1.366 | 1.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | PRO | 0 | -0.018 | -0.004 | 18.344 | -1.103 | -1.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | SER | 0 | 0.044 | 0.027 | 18.418 | 1.449 | 1.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | CYS | 0 | -0.003 | -0.019 | 20.377 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | VAL | 0 | 0.012 | 0.012 | 19.702 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | CYS | 0 | -0.017 | -0.019 | 23.102 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | ASP | -1 | -0.930 | -0.959 | 25.639 | -21.253 | -21.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | GLU | -1 | -0.905 | -0.961 | 25.069 | -22.357 | -22.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | GLY | 0 | 0.050 | 0.037 | 28.386 | 0.487 | 0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | TYR | 0 | -0.050 | -0.044 | 29.539 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | ILE | 0 | 0.077 | 0.030 | 32.433 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | GLY | 0 | 0.016 | 0.004 | 34.901 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | ALA | 0 | 0.010 | -0.010 | 32.640 | -0.465 | -0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | ARG | 1 | 0.967 | 0.981 | 31.675 | 16.310 | 16.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | CYS | 0 | -0.080 | -0.010 | 29.767 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | GLU | -1 | -0.942 | -0.967 | 32.397 | -15.641 | -15.641 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | ARG | 1 | 0.978 | 0.986 | 35.867 | 14.684 | 14.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | VAL | 0 | -0.068 | -0.055 | 34.720 | -0.607 | -0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | ASP | -1 | -0.886 | -0.944 | 35.490 | -14.944 | -14.944 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | LEU | 0 | -0.038 | -0.008 | 31.223 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | PHE | 0 | -0.067 | -0.035 | 35.208 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | TYR | -1 | -0.933 | -0.941 | 34.611 | -16.745 | -16.745 | 0.000 | 0.000 | 0.000 | 0.000 |