MolNFT v1 · #168023 · protein
Crystal structure of class a beta-lactamase from bacillus cereus
6W34: “Crystal structure of class a beta-lactamase from bacillus cereus”. X-ray diffraction, 2 ligands (SO4, CL), 4 pockets (best druggability 0.61). MolNFT v1 #168023 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6W34
- Type
- protein
- Length
- 519 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase
- EC
- 3.5.2.6
- UniProt
- Q81DA0
- Ligands
- SO4, CL
- Pockets
- 4 · best druggability 0.61
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-lactamase (EC 3.5.2.6) | protein | 259 | 44% helix, 19% strand | Q81DA0 |
| B | Beta-lactamase (EC 3.5.2.6) | protein | 260 | 45% helix, 19% strand | Q81DA0 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
- CL · Chloride ion · ion · chains A, B
- EDO · 1,2-ethanediol · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 395 | 0.61 | 0.77 | 39 | CL, EDO |
| 2 | 68 | 0.35 | 0.77 | 16 | empty |
| 3 | 66 | 0.30 | 0.75 | 15 | SO4 |
| 4 | 68 | 0.29 | 0.74 | 18 | SO4 |
Interfaces
1 interface between chains.
- A–B · 669 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 6W34 · Crystal Structure of Class A Beta-lactamase from Bacillus cereus · 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 Q81DA0
- Elsewhere: RCSB PDB 6W34 · PDBe 6W34 · UniProt Q81DA0
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