MolNFT v1 · #78940 · protein
Crystallographic structure of bacillus licheniformis beta-lactamase W210F/W229F/W251F at 1.73 ångström resolution
3SOI: “Crystallographic structure of bacillus licheniformis beta-lactamase W210F/W229F/W251F at 1.73 ångström…”. X-ray diffraction, 5 pockets (best druggability 0.73). MolNFT v1 #78940 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 3SOI
- Type
- protein
- Length
- 512 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase
- EC
- 3.5.2.6
- UniProt
- P00808
- Pockets
- 5 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Beta-lactamase (EC 3.5.2.6) | protein | 256 | 43% helix, 18% strand | P00808 |
Ligands and binding sites
- CIT · Citric acid · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1083 | 0.73 | 0.76 | 91 | empty |
| 2 | 51 | 0.45 | 0.85 | 17 | empty |
| 3 | 66 | 0.43 | 0.82 | 20 | empty |
| 4 | 92 | 0.34 | 0.74 | 20 | CIT |
| 5 | 71 | 0.30 | 0.75 | 17 | CIT |
Interfaces
1 interface between chains.
- A–B · 593 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 3SOI · Crystallographic structure of Bacillus licheniformis beta-lactamase W210F/W229F/W251F at… · the same entry in another collection · chain A against A, TM-score 1.00
- P00808 · AlphaFold monomer V2.0 prediction for beta-lactamase (P00808) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P00808
- Elsewhere: RCSB PDB 3SOI · PDBe 3SOI · UniProt P00808
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