MolNFT v1 · #83748 · protein
N288Q-N321Q mutant beta-lactamase derived from chromohalobacter SP.560 (condition-1A)
3WS0: “N288Q-N321Q mutant beta-lactamase derived from chromohalobacter SP.560 (condition-1A)”. X-ray diffraction, 3 ligands (CA, CS, CL), 6 pockets (best druggability 0.73). MolNFT v1 #83748 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3WS0
- Type
- protein
- Length
- 1,071 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase
- EC
- 3.5.2.6
- UniProt
- Q76LX5
- Ligands
- CA, CS, CL
- Pockets
- 6 · best druggability 0.73
Structure
x-ray diffraction · 3 distinct chains · 40% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-lactamase (EC 3.5.2.6) | protein | 357 | 40% helix, 22% strand | Q76LX5 |
| B | Beta-lactamase (EC 3.5.2.6) | protein | 357 | 40% helix, 22% strand | Q76LX5 |
| C | Beta-lactamase (EC 3.5.2.6) | protein | 357 | 40% helix, 20% strand | Q76LX5 |
Ligands and binding sites
- CA · Calcium ion · metal · 10 copies · chains A, B, C
- CS · Cesium ion · metal · 2 copies · chains A, C
- CL · Chloride ion · ion · 4 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 974 | 0.73 | 0.77 | 91 | CA, CL |
| 2 | 669 | 0.69 | 0.77 | 63 | empty |
| 3 | 283 | 0.55 | 0.76 | 38 | CL |
| 4 | 250 | 0.53 | 0.76 | 38 | CL |
| 5 | 62 | 0.30 | 0.75 | 18 | empty |
Interfaces
2 interfaces between chains.
- A–B · 361 Ų buried · 6 hydrogen bonds · protein-protein
- A–C · 328 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 3WS0 · N288Q-N321Q mutant BETA-LACTAMASE DERIVED FROM CHROMOHALOBACTER SP.560 (Condition-1A) · 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 Q76LX5
- Elsewhere: RCSB PDB 3WS0 · PDBe 3WS0 · UniProt Q76LX5
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