MolNFT v1 · #104658 · protein
Structure of M.TUBERCULOSIS betalactamase (blac) with inhibitor having novel mechanism
4QHC · Beta-lactamase: “Structure of M.TUBERCULOSIS betalactamase (blac) with inhibitor having novel mechanism”. X-ray diffraction, 2 ligands (33V, PO4), 1 pocket (best druggability 0.37). MolNFT v1 #104658 on GenesisL1: 3D structure…
- PDB
- 4QHC
- Type
- protein
- Length
- 265 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase
- EC
- 3.5.2.6
- UniProt
- P9WKD3
- Ligands
- 33V, PO4
- Pockets
- 1 · best druggability 0.37
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-lactamase (EC 3.5.2.6) | protein | 265 | 46% helix, 17% strand | P9WKD3 |
Ligands and binding sites
- 33V · (3R,6R,7S)-7-[(2R,3aR)-hexahydropyrazolo[1,5-c][1,3]thiazin-2-yl]-6-(hydroxymethyl)-1,4-thiazepane-3-carboxylic acid · ligand · chains A
- PO4 · Phosphate ion · ion · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 108 | 0.37 | 0.74 | 20 | 33V, PO4 |
Compared structures
- 4QHC · Structure of M.Tuberculosis Betalactamase (Blac) with inhibitor having novel mechanism · the same entry in another collection · chain A against A, TM-score 1.00
- P9WKD3 · AlphaFold monomer V2.0 prediction for beta-lactamase (P9WKD3) · 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 P9WKD3
- Elsewhere: RCSB PDB 4QHC · PDBe 4QHC · UniProt P9WKD3
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