MolNFT v1 · #98611 · protein
Crystal structure of a bile-acid 7-alpha dehydratase (CLOSCI_03134) from clostridium scindens atcc 35704 at 2.90 a resolution
4LEH · Bile acid 7-alpha dehydratase, baie: “Crystal structure of a bile-acid 7-alpha dehydratase (CLOSCI_03134) from clostridium scindens atcc 35704 at…”. X-ray diffraction, 2 ligands (ZN, SO4), 9 pockets (best druggability 0.80). MolNFT…
- PDB
- 4LEH
- Type
- protein
- Length
- 501 residues
- Chains
- 3
- 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
- B0NI18
- Ligands
- ZN, SO4
- Pockets
- 9 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 29% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Bile acid 7-alpha dehydratase, baie (EC 4.2.1.106) | protein | 167 | 29% helix, 44% strand | B0NI18 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 135 | 0.80 | 0.97 | 22 | SO4 |
| 2 | 502 | 0.76 | 0.84 | 50 | SO4 |
| 3 | 82 | 0.71 | 0.94 | 12 | empty |
| 4 | 296 | 0.64 | 0.80 | 32 | SO4 |
| 5 | 276 | 0.63 | 0.81 | 31 | SO4 |
Interfaces
3 interfaces between chains.
- A–C · 1528 Ų buried · 21 hydrogen bonds · protein-protein
- B–C · 1525 Ų buried · 20 hydrogen bonds · protein-protein
- A–B · 1522 Ų buried · 18 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 27 modified (engineered).
Compared structures
- 4LEH · Crystal structure of a bile-acid 7-alpha dehydratase (CLOSCI_03134) 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 B0NI18
- Elsewhere: RCSB PDB 4LEH · PDBe 4LEH · UniProt B0NI18
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