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Crystal structure of mutant E159A of beta-alanine synthase from saccharomyces kluyveri in complex with its substrate N-carbamyl-beta-alanine
Analyse Crystal structure of mutant E159A of beta-alanine synthase from saccharomyces… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2V8H
- Type
- protein
- Length
- 1,725 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-alanine synthase
- EC
- 3.5.1.6
- UniProt
- Q96W94
- Ligands
- URP, BCN, ZN
- Pockets
- 19 · best druggability 0.59
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, D | Beta-alanine synthase (EC 3.5.1.6) | protein | 431 | 37% helix, 23% strand | Q96W94 |
| C | Beta-alanine synthase (EC 3.5.1.6) | protein | 432 | 37% helix, 22% strand | Q96W94 |
Ligands and binding sites
- URP · N-(aminocarbonyl)-beta-alanine · ligand · 4 copies · chains A, B, C, D
- BCN · Bicine · ligand · 4 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 8 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 370 | 0.59 | 0.76 | 47 | empty |
| 2 | 328 | 0.53 | 0.74 | 41 | empty |
| 3 | 141 | 0.53 | 0.81 | 24 | empty |
| 4 | 241 | 0.51 | 0.75 | 40 | empty |
| 5 | 148 | 0.51 | 0.79 | 24 | empty |
Interfaces
5 interfaces between chains.
- A–B · 2883 Ų buried · 36 hydrogen bonds · protein-protein
- C–D · 2854 Ų buried · 34 hydrogen bonds · protein-protein
- A–D · 542 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 152 Ų buried · 4 hydrogen bonds · protein-protein
- B–D · 37 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 2V8H · Crystal structure of mutant E159A of beta-alanine synthase from Saccharomyces kluyveri in… · 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 2V8H · PDBe 2V8H · UniProt Q96W94
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