MolNFT v1 · #90178 · protein
Blac E166A faropenem acyl-intermediate complex
4EBL · Beta-lactamase: “Blac E166A faropenem acyl-intermediate complex”. X-ray diffraction, 2 ligands (DGF, PO4), 7 pockets (best druggability 0.71). MolNFT v1 #90178 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4EBL
- Type
- protein
- Length
- 1,060 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase
- EC
- 3.5.2.6
- UniProt
- P0C5C1
- Ligands
- DGF, PO4
- Pockets
- 7 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Beta-lactamase (EC 3.5.2.6) | protein | 265 | 46% helix, 17% strand | P0C5C1 |
Ligands and binding sites
- DGF · (2R,5R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-[(2R)-tetrahydrofuran-2-yl]-2,5-dihydro-1,3-thiazole-4-carboxylic acid · ligand · 2 copies · chains B, C
- PO4 · Phosphate ion · ion · 8 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 744 | 0.71 | 0.77 | 79 | DGF |
| 2 | 585 | 0.69 | 0.78 | 54 | DGF |
| 3 | 100 | 0.62 | 0.89 | 26 | PO4 |
| 4 | 92 | 0.58 | 0.87 | 29 | PO4 |
| 5 | 236 | 0.51 | 0.76 | 46 | empty |
Interfaces
4 interfaces between chains.
- C–D · 835 Ų buried · 9 hydrogen bonds · protein-protein
- A–B · 824 Ų buried · 7 hydrogen bonds · protein-protein
- B–D · 658 Ų buried · 2 hydrogen bonds · protein-protein
- A–C · 649 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 4EBL · BlaC E166A Faropenem Acyl-Intermediate Complex · 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 P0C5C1
- Elsewhere: RCSB PDB 4EBL · PDBe 4EBL · UniProt P0C5C1
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