MolNFT v1 · #64531 · protein
Crystal structure of putative enoyl-CoA hydratase from streptomyces coelicolor A3(2)
3G64: “Crystal structure of putative enoyl-CoA hydratase from streptomyces coelicolor A3(2)”. X-ray diffraction, 2 ligands (ZN, SO4), 10 pockets (best druggability 0.75). MolNFT v1 #64531 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3G64
- Type
- protein
- Length
- 824 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative enoyl-CoA hydratase
- UniProt
- Q93JE8
- Ligands
- ZN, SO4
- Pockets
- 10 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 51% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Putative enoyl-CoA hydratase | protein | 275 | 50% helix, 15% strand | Q93JE8 |
| B | Putative enoyl-CoA hydratase | protein | 274 | 51% helix, 15% strand | Q93JE8 |
Ligands and binding sites
- ZN · Zinc ion · metal · 2 copies · chains A, B, C
- SO4 · Sulfate ion · ion · 2 copies · chains A, B, C
- GOL · Glycerol · additive · 3 copies · chains A, B, C
- EDO · 1,2-ethanediol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 486 | 0.75 | 0.84 | 67 | ZN, SO4 |
| 2 | 179 | 0.70 | 0.88 | 25 | empty |
| 3 | 185 | 0.64 | 0.84 | 32 | empty |
| 4 | 176 | 0.62 | 0.83 | 28 | empty |
| 5 | 63 | 0.35 | 0.77 | 16 | empty |
Interfaces
3 interfaces between chains.
- A–C · 2031 Ų buried · 22 hydrogen bonds · protein-protein
- A–B · 2014 Ų buried · 20 hydrogen bonds · protein-protein
- B–C · 1999 Ų buried · 21 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 20 modified (engineered).
Compared structures
- 3G64 · Crystal structure of putative enoyl-CoA hydratase from Streptomyces coelicolor A3(2) · 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 Q93JE8
- Elsewhere: RCSB PDB 3G64 · PDBe 3G64 · UniProt Q93JE8
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