MolNFT v1 · #156839 · protein
Crystal structure of the catalytic domain of the inosine monophosphate dehydrogenase from bacillus anthracis in the complex with inhibitor oxanosine monophosphate
6MGU · Inosine-5'-monophosphate dehydrogenase: “Crystal structure of the catalytic domain of the inosine monophosphate dehydrogenase from bacillus anthracis…”. X-ray diffraction, 2 ligands (JQS, K), 7 pockets (best druggability 0.77).…
- PDB
- 6MGU
- Type
- protein
- Length
- 695 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
- A0A0J1HJU0
- Ligands
- JQS, K
- Pockets
- 7 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Inosine-5'-monophosphate dehydrogenase (EC 1.1.1.205) | protein | 348 | 38% helix, 20% strand | A0A0J1HJU0 |
| B | Inosine-5'-monophosphate dehydrogenase (EC 1.1.1.205) | protein | 347 | 38% helix, 20% strand | A0A0J1HJU0 |
Ligands and binding sites
- JQS · 5-[(Z)-(aminomethylidene)amino]-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid · ligand · 2 copies · chains A, B
- K · Potassium ion · metal · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 4 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
- PGE · Triethylene glycol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 397 | 0.77 | 0.86 | 40 | JQS |
| 2 | 375 | 0.74 | 0.85 | 39 | JQS |
| 3 | 834 | 0.70 | 0.76 | 93 | EDO, PEG |
| 4 | 278 | 0.54 | 0.75 | 25 | empty |
| 5 | 227 | 0.53 | 0.77 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 373 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 6MGU · Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from… · 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 A0A0J1HJU0
- Elsewhere: RCSB PDB 6MGU · PDBe 6MGU · UniProt A0A0J1HJU0
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