Research workbench
Crystal structure of a bile-acid 7-alpha dehydratase (CLOHIR_00079) from clostridium hiranonis dsm 13275 at 1.89 a resolution with product added
Analyse Crystal structure of a bile-acid 7-alpha dehydratase (CLOHIR_00079) from… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4N3V
- Type
- protein
- Length
- 334 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bile acid 7-alpha dehydratase, baie
- EC
- 4.2.1.106
- UniProt
- Q9RB47
- Ligands
- UNL, ZN, NA
- Pockets
- 2 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 32% helix, 39% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Bile acid 7-alpha dehydratase, baie (EC 4.2.1.106) | protein | 167 | 32% helix, 39% strand | Q9RB47 |
Ligands and binding sites
- UNL · Unknown ligand · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- NA · Sodium ion · metal · 2 copies · chains A, B
- CIT · Citric acid · additive · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · chains A
- 1PE · Pentaethylene glycol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 908 | 0.81 | 0.83 | 73 | UNL |
| 2 | 176 | 0.51 | 0.77 | 38 | 1PE |
Interfaces
1 interface between chains.
- A–B · 1261 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 4N3V · Crystal structure of a bile-acid 7-alpha dehydratase (CLOHIR_00079) from Clostridium… · 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 Q9RB47
- Elsewhere: RCSB PDB 4N3V · PDBe 4N3V · UniProt Q9RB47
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