MolNFT v1 · #142240 · protein
Crystal structure of mox-1 complexed with a boronic acid transition state inhibitor S02030
5ZYB · Beta-lactamase: “Crystal structure of mox-1 complexed with a boronic acid transition state inhibitor S02030”. X-ray diffraction, 2 ligands (ZXM, ZN), 1 pocket (best druggability 0.46). MolNFT v1 #142240 on GenesisL1: 3D structure…
- PDB
- 5ZYB
- Type
- protein
- Length
- 349 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase
- EC
- 3.5.2.6
- UniProt
- Q51578
- Ligands
- ZXM, ZN
- Pockets
- 1 · best druggability 0.46
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-lactamase (EC 3.5.2.6) | protein | 349 | 41% helix, 21% strand | Q51578 |
Ligands and binding sites
- ZXM · 1-{(2R)-2-(dihydroxyboranyl)-2-[(thiophen-2-ylacetyl) amino]ethyl}-1H-1,2,3-triazole-4-carboxylic acid · ligand · chains A
- ZN · Zinc ion · metal · 11 copies · chains A
- ACT · Acetate ion · additive · 8 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 172 | 0.46 | 0.76 | 30 | ZXM |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 5ZYB · Crystal structure of MOX-1 complexed with a boronic acid transition state inhibitor S02030 · 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 Q51578
- Elsewhere: RCSB PDB 5ZYB · PDBe 5ZYB · UniProt Q51578
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