MolNFT v1 · #77872 · protein
Crystal structure of an enoyl-CoA HYDRATASE/ISOMERASE from mycobacterium paratuberculosis
3RRV: “Crystal structure of an enoyl-CoA HYDRATASE/ISOMERASE from mycobacterium paratuberculosis”. X-ray diffraction, 2 ligands (CA, CL), 14 pockets (best druggability 0.88). MolNFT v1 #77872 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3RRV
- Type
- protein
- Length
- 1,507 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-CoA HYDRATASE/ISOMERASE
- UniProt
- Q743A2
- Ligands
- CA, CL
- Pockets
- 14 · best druggability 0.88
Structure
x-ray diffraction · 5 distinct chains · 54% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-CoA HYDRATASE/ISOMERASE | protein | 253 | 56% helix, 16% strand | Q743A2 |
| B | Enoyl-CoA HYDRATASE/ISOMERASE | protein | 254 | 54% helix, 16% strand | Q743A2 |
| C, D | Enoyl-CoA HYDRATASE/ISOMERASE | protein | 249 | 55% helix, 16% strand | Q743A2 |
| E | Enoyl-CoA HYDRATASE/ISOMERASE | protein | 252 | 53% helix, 17% strand | Q743A2 |
| F | Enoyl-CoA HYDRATASE/ISOMERASE | protein | 250 | 54% helix, 16% strand | Q743A2 |
Ligands and binding sites
- CA · Calcium ion · metal · 8 copies · chains A, B, C, D, E, F
- CL · Chloride ion · ion · 2 copies · chains A, B, C, D, E, F
- EDO · 1,2-ethanediol · additive · chains D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 844 | 0.88 | 0.90 | 80 | empty |
| 2 | 955 | 0.84 | 0.86 | 79 | empty |
| 3 | 547 | 0.84 | 0.90 | 51 | EDO |
| 4 | 538 | 0.84 | 0.90 | 53 | empty |
| 5 | 308 | 0.80 | 0.91 | 33 | empty |
Interfaces
15 interfaces between chains.
- B–C · 1339 Ų buried · 12 hydrogen bonds · protein-protein
- D–F · 1328 Ų buried · 11 hydrogen bonds · protein-protein
- A–B · 1319 Ų buried · 12 hydrogen bonds · protein-protein
- D–E · 1312 Ų buried · 12 hydrogen bonds · protein-protein
- E–F · 1311 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 3RRV · 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 Q743A2
- Elsewhere: RCSB PDB 3RRV · PDBe 3RRV · UniProt Q743A2
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