MolNFT v1 · #51079 · protein
Active site restructuring regulates ligand recognition in class a penicillin-binding proteins
2UWX · Penicillin-binding protein 1B: “Active site restructuring regulates ligand recognition in class a penicillin-binding proteins”. X-ray diffraction, 2 ligands (CL, SO4), 4 pockets (best druggability 0.46). MolNFT v1 #51079 on…
- PDB
- 2UWX
- Type
- protein
- Length
- 469 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Penicillin-binding protein 1B
- EC
- 2.4.1.129, 2.3.2.-
- UniProt
- Q7CRA4
- Ligands
- CL, SO4
- Pockets
- 4 · best druggability 0.46
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Penicillin-binding protein 1B (EC 2.4.1.129, 2.3.2.-) | protein | 469 | 38% helix, 20% strand | Q7CRA4 |
Ligands and binding sites
- CL · Chloride ion · ion · 2 copies · chains A
- SO4 · Sulfate ion · ion · chains A
- EDO · 1,2-ethanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 163 | 0.46 | 0.76 | 31 | SO4 |
| 2 | 97 | 0.39 | 0.76 | 23 | empty |
| 3 | 68 | 0.33 | 0.75 | 20 | empty |
| 4 | 50 | 0.26 | 0.74 | 14 | empty |
Modifications
Observed in the structure: 1 modified (nonstandard).
Compared structures
- 2UWX · Active site restructuring regulates ligand recognition in class A penicillin-binding… · 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 Q7CRA4
- Elsewhere: RCSB PDB 2UWX · PDBe 2UWX · UniProt Q7CRA4
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