MolNFT v1 · #20079 · protein
Crystal structure of beta-alanine synthase from saccharomyces kluyveri
1R3N: “Crystal structure of beta-alanine synthase from saccharomyces kluyveri”. X-ray diffraction, 2 ligands (BIB, ZN), 20 pockets (best druggability 0.82). MolNFT v1 #20079 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1R3N
- Type
- protein
- Length
- 3,485 residues
- Chains
- 8
- 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
- 20 · best druggability 0.82
Structure
x-ray diffraction · 4 distinct chains · 35% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, F, H | Beta-alanine synthase (EC 3.5.1.6) | protein | 438 | 35% helix, 23% strand | Q96W94 |
| B, E | Beta-alanine synthase (EC 3.5.1.6) | protein | 433 | 35% helix, 22% strand | Q96W94 |
| D | Beta-alanine synthase (EC 3.5.1.6) | protein | 437 | 35% helix, 23% strand | Q96W94 |
| G | Beta-alanine synthase (EC 3.5.1.6) | protein | 430 | 35% helix, 23% strand | Q96W94 |
Ligands and binding sites
- BIB · Beta-amino isobutyrate · ligand · 8 copies · chains A, B, C, D, E, F, G, H
- ZN · Zinc ion · metal · 16 copies · chains A, B, C, D, E, F, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1073 | 0.82 | 0.83 | 114 | BIB, ZN |
| 2 | 1028 | 0.73 | 0.77 | 85 | BIB |
| 3 | 433 | 0.69 | 0.81 | 52 | empty |
| 4 | 380 | 0.69 | 0.81 | 55 | empty |
| 5 | 534 | 0.67 | 0.78 | 61 | BIB |
Interfaces
11 interfaces between chains.
- E–F · 2365 Ų buried · 14 hydrogen bonds · protein-protein
- C–D · 2351 Ų buried · 16 hydrogen bonds · protein-protein
- A–B · 2325 Ų buried · 17 hydrogen bonds · protein-protein
- G–H · 2307 Ų buried · 16 hydrogen bonds · protein-protein
- C–F · 1162 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 1R3N · Crystal structure of beta-alanine synthase from Saccharomyces kluyveri · 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 1R3N · PDBe 1R3N · UniProt Q96W94
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