MolNFT v1 · #67853 · protein
X-ray crystal structure of the extended-spectrum ampc E219K mutant beta-lactamase at 1.84 ångström resolution
3IWQ: “X-ray crystal structure of the extended-spectrum ampc E219K mutant beta-lactamase at 1.84 ångström resolution”. X-ray diffraction, 1 ligand (PO4), 10 pockets (best druggability 0.81). MolNFT v1 #67853 on GenesisL1: 3D structure…
- PDB
- 3IWQ
- Type
- protein
- Length
- 711 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase
- EC
- 3.5.2.6
- UniProt
- P00811
- Ligands
- PO4
- Pockets
- 10 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Beta-lactamase (EC 3.5.2.6) | protein | 358 | 40% helix, 23% strand | P00811 |
| A | Beta-lactamase (EC 3.5.2.6) | protein | 353 | 38% helix, 23% strand | P00811 |
Ligands and binding sites
- PO4 · Phosphate ion · ion · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 167 | 0.81 | 0.96 | 32 | empty |
| 2 | 558 | 0.68 | 0.78 | 56 | PO4 |
| 3 | 320 | 0.66 | 0.81 | 51 | empty |
| 4 | 92 | 0.49 | 0.82 | 26 | empty |
| 5 | 58 | 0.48 | 0.84 | 18 | empty |
Interfaces
1 interface between chains.
- B–A · 900 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 3IWQ · X-ray crystal structure of the extended-spectrum AmpC E219K mutant beta-lactamase at 1.84… · the same entry in another collection · chain B against B, TM-score 1.00
- 1L2S · X-ray crystal structure of ampc beta-lactamase from E. COLI in complex with a… · a predicted model of the same protein · chain B against B, TM-score 1.00
- 1L2S · X-ray crystal structure of AmpC beta-lactamase from E. coli in complex with a… · a predicted model of the same protein · chain B against B, TM-score 1.00
- P00811 · AlphaFold monomer V2.0 prediction for beta-lactamase (P00811) · a predicted model of the same protein · chain B 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 P00811
- Elsewhere: RCSB PDB 3IWQ · PDBe 3IWQ · UniProt P00811
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