MolNFT v1 · #76422 · protein
Crystal structure of enoyl-CoA hydratase ECHA5 from mycobacterium marinum
3QKA · Enoyl-CoA hydratase, ECHA5: “Crystal structure of enoyl-CoA hydratase ECHA5 from mycobacterium marinum”. X-ray diffraction, 14 pockets (best druggability 0.88). MolNFT v1 #76422 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 3QKA
- Type
- protein
- Length
- 1,442 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-CoA hydratase, ECHA5
- UniProt
- B2HSK3
- Pockets
- 14 · best druggability 0.88
Structure
x-ray diffraction · 6 distinct chains · 45% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-CoA hydratase, ECHA5 | protein | 233 | 43% helix, 19% strand | B2HSK3 |
| B | Enoyl-CoA hydratase, ECHA5 | protein | 236 | 44% helix, 19% strand | B2HSK3 |
| C | Enoyl-CoA hydratase, ECHA5 | protein | 243 | 45% helix, 18% strand | B2HSK3 |
| D | Enoyl-CoA hydratase, ECHA5 | protein | 248 | 45% helix, 18% strand | B2HSK3 |
| E | Enoyl-CoA hydratase, ECHA5 | protein | 243 | 44% helix, 19% strand | B2HSK3 |
| F | Enoyl-CoA hydratase, ECHA5 | protein | 239 | 46% helix, 19% strand | B2HSK3 |
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 | 556 | 0.88 | 0.93 | 99 | empty |
| 2 | 56 | 0.73 | 0.99 | 18 | empty |
| 3 | 105 | 0.70 | 0.92 | 29 | empty |
| 4 | 59 | 0.70 | 0.97 | 32 | empty |
| 5 | 58 | 0.69 | 0.96 | 20 | empty |
Interfaces
15 interfaces between chains.
- A–B · 1718 Ų buried · 29 hydrogen bonds · protein-protein
- D–E · 1681 Ų buried · 30 hydrogen bonds · protein-protein
- A–F · 1561 Ų buried · 26 hydrogen bonds · protein-protein
- C–D · 1557 Ų buried · 29 hydrogen bonds · protein-protein
- B–F · 1551 Ų buried · 29 hydrogen bonds · protein-protein
Compared structures
- 3QKA · Crystal structure of enoyl-CoA hydratase EchA5 from Mycobacterium marinum · 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 B2HSK3
- Elsewhere: RCSB PDB 3QKA · PDBe 3QKA · UniProt B2HSK3
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