Research workbench
The crystal structure of the extended spectrum beta-lactamase tem-72 reveals inhibition by citrate
Analyse The crystal structure of the extended spectrum beta-lactamase tem-72 reveals… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3P98
- Type
- protein
- Length
- 526 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase tem-72
- UniProt
- Q9R429
- Pockets
- 5 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Beta-lactamase tem-72 | protein | 263 | 46% helix, 18% strand | Q9R429 |
Ligands and binding sites
- CIT · Citric acid · additive · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 471 | 0.65 | 0.77 | 53 | PEG |
| 2 | 112 | 0.51 | 0.82 | 29 | empty |
| 3 | 59 | 0.48 | 0.86 | 20 | empty |
| 4 | 90 | 0.34 | 0.74 | 19 | CIT |
| 5 | 81 | 0.31 | 0.74 | 16 | CIT |
Interfaces
1 interface between chains.
- A–B · 752 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 3P98 · The crystal structure of the extended spectrum beta-lactamase TEM-72 reveals inhibition… · 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 Q9R429
- Elsewhere: RCSB PDB 3P98 · PDBe 3P98 · UniProt Q9R429
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