Research workbench
Crystal structure of enoyl-CoA hydratase ECHA16_2 mycobacterium paratuberculosis atcc baa-968 / K-10
Analyse Crystal structure of enoyl-CoA hydratase ECHA16_2 mycobacterium… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3QYR
- Type
- protein
- Length
- 1,327 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ECHA16_2
- EC
- 4.2.1.17
- UniProt
- Q73VV7
- Pockets
- 13 · best druggability 0.84
Structure
x-ray diffraction · 6 distinct chains · 49% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | ECHA16_2 (EC 4.2.1.17) | protein | 223 | 48% helix, 18% strand | Q73VV7 |
| B | ECHA16_2 (EC 4.2.1.17) | protein | 222 | 50% helix, 18% strand | Q73VV7 |
| C | ECHA16_2 (EC 4.2.1.17) | protein | 219 | 50% helix, 20% strand | Q73VV7 |
| D | ECHA16_2 (EC 4.2.1.17) | protein | 222 | 50% helix, 18% strand | Q73VV7 |
| E | ECHA16_2 (EC 4.2.1.17) | protein | 220 | 50% helix, 19% strand | Q73VV7 |
| F | ECHA16_2 (EC 4.2.1.17) | protein | 221 | 48% helix, 19% strand | Q73VV7 |
Ligands and binding sites
- EDO · 1,2-ethanediol · additive · 6 copies · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 906 | 0.84 | 0.86 | 98 | empty |
| 2 | 933 | 0.84 | 0.85 | 97 | empty |
| 3 | 498 | 0.60 | 0.75 | 51 | EDO |
| 4 | 276 | 0.60 | 0.79 | 55 | EDO |
| 5 | 489 | 0.60 | 0.74 | 49 | EDO |
Interfaces
8 interfaces between chains.
- A–C · 1248 Ų buried · 12 hydrogen bonds · protein-protein
- A–E · 1239 Ų buried · 10 hydrogen bonds · protein-protein
- B–D · 1238 Ų buried · 14 hydrogen bonds · protein-protein
- D–F · 1235 Ų buried · 11 hydrogen bonds · protein-protein
- B–F · 1214 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 3QYR · Crystal structure of enoyl-coA hydratase EchA16_2 Mycobacterium paratuberculosis ATCC… · 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 Q73VV7
- Elsewhere: RCSB PDB 3QYR · PDBe 3QYR · UniProt Q73VV7
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