MolNFT v1 · #80056 · protein
Crystal structure of an enoyl-CoA HYDRATASE/ISOMERASE from mycobacterium paratuberculosis
3TLF: “Crystal structure of an enoyl-CoA HYDRATASE/ISOMERASE from mycobacterium paratuberculosis”. X-ray diffraction, 20 pockets (best druggability 0.79). MolNFT v1 #80056 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3TLF
- Type
- protein
- Length
- 1,530 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-CoA HYDRATASE/ISOMERASE
- EC
- 5.3.3.8
- UniProt
- Q73XB1
- Pockets
- 20 · best druggability 0.79
Structure
x-ray diffraction · 5 distinct chains · 47% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-CoA HYDRATASE/ISOMERASE (EC 5.3.3.8) | protein | 253 | 47% helix, 17% strand | Q73XB1 |
| B, C | Enoyl-CoA HYDRATASE/ISOMERASE (EC 5.3.3.8) | protein | 252 | 48% helix, 17% strand | Q73XB1 |
| D | Enoyl-CoA HYDRATASE/ISOMERASE (EC 5.3.3.8) | protein | 266 | 46% helix, 17% strand | Q73XB1 |
| E | Enoyl-CoA HYDRATASE/ISOMERASE (EC 5.3.3.8) | protein | 254 | 47% helix, 17% strand | Q73XB1 |
| F | Enoyl-CoA HYDRATASE/ISOMERASE (EC 5.3.3.8) | protein | 253 | 47% helix, 17% strand | Q73XB1 |
Ligands and binding sites
- EDO · 1,2-ethanediol · additive · 11 copies · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 227 | 0.79 | 0.92 | 40 | empty |
| 2 | 214 | 0.78 | 0.92 | 41 | empty |
| 3 | 194 | 0.76 | 0.92 | 34 | empty |
| 4 | 180 | 0.76 | 0.92 | 33 | empty |
| 5 | 110 | 0.70 | 0.92 | 31 | empty |
Interfaces
15 interfaces between chains.
- D–E · 2101 Ų buried · 28 hydrogen bonds · protein-protein
- B–C · 2047 Ų buried · 28 hydrogen bonds · protein-protein
- A–C · 2011 Ų buried · 29 hydrogen bonds · protein-protein
- D–F · 2002 Ų buried · 28 hydrogen bonds · protein-protein
- E–F · 1936 Ų buried · 25 hydrogen bonds · protein-protein
Compared structures
- 3TLF · Crystal structure of an enoyl-CoA hydratase/isomerase from Mycobacterium paratuberculosis · 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 Q73XB1
- Elsewhere: RCSB PDB 3TLF · PDBe 3TLF · UniProt Q73XB1
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