Research workbench
Crystal structure of CLCFE27A with substrate
Analyse Crystal structure of CLCFE27A with substrate in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3ZO7
- Type
- protein
- Length
- 921 residues
- Chains
- 10
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 5-chloromuconolactone dehalogenase
- UniProt
- Q8G9L0
- Ligands
- K6H, CL
- Pockets
- 20 · best druggability 0.71
Structure
x-ray diffraction · 4 distinct chains · 36% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, H, I, J | 5-chloromuconolactone dehalogenase | protein | 92 | 36% helix, 35% strand | Q8G9L0 |
| B, C, G | 5-chloromuconolactone dehalogenase | protein | 94 | 35% helix, 34% strand | Q8G9L0 |
| D, F | 5-chloromuconolactone dehalogenase | protein | 91 | 37% helix, 35% strand | Q8G9L0 |
| E | 5-chloromuconolactone dehalogenase | protein | 89 | 35% helix, 36% strand | Q8G9L0 |
Ligands and binding sites
- K6H · (2S)-2-chloranyl-2-[(2R)-5-oxidanylidene-2H-furan-2-yl]ethanoic acid · ligand · 10 copies · chains A, D, B, C, E, G, F, I, H, J
- CL · Chloride ion · ion · 14 copies · chains A, B, C, G, D, E, F, H, I, J
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 136 | 0.71 | 0.91 | 21 | K6H, CL |
| 2 | 140 | 0.70 | 0.90 | 21 | K6H, CL |
| 3 | 147 | 0.70 | 0.89 | 21 | CL, K6H |
| 4 | 147 | 0.70 | 0.89 | 22 | K6H, CL |
| 5 | 146 | 0.69 | 0.89 | 23 | K6H, CL |
Interfaces
21 interfaces between chains.
- E–G · 1419 Ų buried · 29 hydrogen bonds · protein-protein
- B–C · 1412 Ų buried · 30 hydrogen bonds · protein-protein
- A–D · 1403 Ų buried · 26 hydrogen bonds · protein-protein
- H–J · 1401 Ų buried · 26 hydrogen bonds · protein-protein
- F–I · 1400 Ų buried · 25 hydrogen bonds · protein-protein
Compared structures
- 3ZO7 · Crystal structure of ClcFE27A with substrate · 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 Q8G9L0
- Elsewhere: RCSB PDB 3ZO7 · PDBe 3ZO7 · UniProt Q8G9L0
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