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Crystal structure of beta-alanine synthase from saccharomyces kluyveri (selenomethionine substituted protein)
Analyse Crystal structure of beta-alanine synthase from saccharomyces kluyveri… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1R43
- Type
- protein
- Length
- 870 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-alanine synthase
- EC
- 3.5.1.6
- UniProt
- Q96W94
- Ligands
- BIB, ZN
- Pockets
- 6 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-alanine synthase (EC 3.5.1.6) | protein | 438 | 36% helix, 23% strand | Q96W94 |
| B | Beta-alanine synthase (EC 3.5.1.6) | protein | 432 | 36% helix, 22% strand | Q96W94 |
Ligands and binding sites
- BIB · Beta-amino isobutyrate · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 4 copies · chains A, B
- DTT · 2,3-dihydroxy-1,4-dithiobutane · additive · chains A
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 399 | 0.63 | 0.78 | 53 | BIB |
| 2 | 420 | 0.61 | 0.76 | 51 | DTT, BIB |
| 3 | 114 | 0.44 | 0.78 | 23 | empty |
| 4 | 103 | 0.43 | 0.78 | 22 | empty |
| 5 | 70 | 0.42 | 0.80 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 2323 Ų buried · 19 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 16 modified, 1 covalent (engineered, additive adduct).
Compared structures
- 1R43 · Crystal structure of beta-alanine synthase from Saccharomyces kluyveri (selenomethionine… · 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 Q96W94
- Elsewhere: RCSB PDB 1R43 · PDBe 1R43 · UniProt Q96W94
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