MolNFT v1 · #81486 · protein
Crystal structure of bacillus anthracis inosine monophosphate dehydrogenase in the complex with imp
3USB · Inosine-5'-monophosphate dehydrogenase: “Crystal structure of bacillus anthracis inosine monophosphate dehydrogenase in the complex with imp”. X-ray diffraction, 3 ligands (IMP, SO4, CL), 10 pockets (best druggability 0.72). MolNFT…
- PDB
- 3USB
- Type
- protein
- Length
- 843 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Inosine-5'-monophosphate dehydrogenase
- EC
- 1.1.1.205
- UniProt
- Q81W29
- Ligands
- IMP, SO4, CL
- Pockets
- 10 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Inosine-5'-monophosphate dehydrogenase (EC 1.1.1.205) | protein | 442 | 36% helix, 21% strand | Q81W29 |
| B | Inosine-5'-monophosphate dehydrogenase (EC 1.1.1.205) | protein | 401 | 37% helix, 17% strand | Q81W29 |
Ligands and binding sites
- IMP · Inosinic acid · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
- CL · Chloride ion · ion · chains B
- GOL · Glycerol · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 715 | 0.72 | 0.79 | 72 | SO4 |
| 2 | 638 | 0.69 | 0.78 | 62 | empty |
| 3 | 275 | 0.61 | 0.79 | 37 | IMP |
| 4 | 266 | 0.57 | 0.78 | 33 | IMP |
| 5 | 166 | 0.49 | 0.77 | 29 | empty |
Interfaces
1 interface between chains.
- A–B · 674 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 27 modified (engineered).
Compared structures
- 3USB · Crystal Structure of Bacillus anthracis Inosine Monophosphate Dehydrogenase in the… · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q81W29
- Elsewhere: RCSB PDB 3USB · PDBe 3USB · UniProt Q81W29
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