MolNFT v1 · #96912 · protein
X-ray crystal structure of ampc beta-lactamase from E. COLI in complex with a non-covalent inhibitor 3-{[2-(4-carboxyphenyl) ETHYL]SULFAMOYL}THIOPHENE-2-carboxylic acid (compound 5)
4JXV: “X-ray crystal structure of ampc beta-lactamase from E. COLI in complex with a non-covalent inhibitor…”. X-ray diffraction, 2 ligands (1MU, PO4), 8 pockets (best druggability 0.78). MolNFT v1 #96912 on GenesisL1: 3D structure…
- PDB
- 4JXV
- Type
- protein
- Length
- 716 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
- 1MU, PO4
- Pockets
- 8 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Beta-lactamase (EC 3.5.2.6) | protein | 358 | 38% helix, 23% strand | P00811 |
Ligands and binding sites
- 1MU · 3-{[2-(4-carboxyphenyl)ethyl]sulfamoyl}thiophene-2-carboxylic acid · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 529 | 0.78 | 0.85 | 81 | empty |
| 2 | 523 | 0.71 | 0.80 | 58 | 1MU |
| 3 | 337 | 0.66 | 0.81 | 52 | 1MU |
| 4 | 66 | 0.48 | 0.84 | 21 | empty |
| 5 | 73 | 0.30 | 0.73 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 655 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4JXV · X-ray crystal structure of AmpC beta-lactamase from E. coli in complex with a… · 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 4JXV · PDBe 4JXV · UniProt P00811
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.