MolNFT v1 · #66287 · protein
Ctx-M-9 S70G in complex with cefotaxime
3HLW · Ctx-M-9 extended-spectrum beta-lactamase: “Ctx-M-9 S70G in complex with cefotaxime”. X-ray diffraction, 1 ligand (CE3), 2 pockets (best druggability 0.39). MolNFT v1 #66287 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 3HLW
- Type
- protein
- Length
- 525 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ctx-M-9 extended-spectrum beta-lactamase
- UniProt
- Q9L5C8
- Ligands
- CE3
- Pockets
- 2 · best druggability 0.39
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Ctx-M-9 extended-spectrum beta-lactamase | protein | 263 | 44% helix, 19% strand | Q9L5C8 |
| B | Ctx-M-9 extended-spectrum beta-lactamase | protein | 262 | 44% helix, 19% strand | Q9L5C8 |
Ligands and binding sites
- CE3 · (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid · ligand · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 91 | 0.39 | 0.77 | 24 | CE3 |
| 2 | 73 | 0.32 | 0.75 | 20 | CE3 |
Interfaces
1 interface between chains.
- A–B · 131 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 3HLW · CTX-M-9 S70G in complex with cefotaxime · 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 Q9L5C8
- Elsewhere: RCSB PDB 3HLW · PDBe 3HLW · UniProt Q9L5C8
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