MolNFT v1 · #188522 · protein
Crystal structure of apo besc from streptomyces cattleya
7TWA · 4-chloro-allylglycine synthase: “Crystal structure of apo besc from streptomyces cattleya”. X-ray diffraction, 2 ligands (MG, NA), 7 pockets (best druggability 0.77). MolNFT v1 #188522 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7TWA
- Type
- protein
- Length
- 889 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4-chloro-allylglycine synthase
- EC
- 1.14.99.-
- UniProt
- F8JJ25
- Ligands
- MG, NA
- Pockets
- 7 · best druggability 0.77
Structure
x-ray diffraction · 4 distinct chains · 76% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 4-chloro-allylglycine synthase (EC 1.14.99.-) | protein | 222 | 77% helix, 0% strand | F8JJ25 |
| B | 4-chloro-allylglycine synthase (EC 1.14.99.-) | protein | 223 | 77% helix, 0% strand | F8JJ25 |
| C | 4-chloro-allylglycine synthase (EC 1.14.99.-) | protein | 221 | 76% helix, 0% strand | F8JJ25 |
| D | 4-chloro-allylglycine synthase (EC 1.14.99.-) | protein | 223 | 75% helix, 0% strand | F8JJ25 |
Ligands and binding sites
- MG · Magnesium ion · metal · 4 copies · chains A, B, C, D
- NA · Sodium ion · metal · chains A
- ACT · Acetate ion · additive · 4 copies · chains A, B, D
- BU2 · 1,3-butanediol · additive · 2 copies · chains C, D
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 441 | 0.77 | 0.85 | 41 | GOL, ACT |
| 2 | 497 | 0.74 | 0.82 | 50 | BU2 |
| 3 | 322 | 0.72 | 0.84 | 42 | ACT |
| 4 | 885 | 0.71 | 0.76 | 66 | MG |
| 5 | 333 | 0.69 | 0.82 | 39 | BU2 |
Interfaces
4 interfaces between chains.
- A–D · 1099 Ų buried · 20 hydrogen bonds · protein-protein
- B–C · 346 Ų buried · 7 hydrogen bonds · protein-protein
- B–D · 327 Ų buried · 2 hydrogen bonds · protein-protein
- C–D · 263 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 20 modified (engineered).
Compared structures
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 F8JJ25
- Elsewhere: RCSB PDB 7TWA · PDBe 7TWA · UniProt F8JJ25
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