MolNFT v1 · #131631 · protein
Oxa-48 in complex with compound 6C
5QAC · Beta-lactamase: “Oxa-48 in complex with compound 6C”. X-ray diffraction, 2 ligands (U4J, CL), 5 pockets (best druggability 0.79). MolNFT v1 #131631 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5QAC
- Type
- protein
- Length
- 967 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase
- EC
- 3.5.2.6
- UniProt
- Q6XEC0
- Ligands
- U4J, CL
- Pockets
- 5 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Beta-lactamase (EC 3.5.2.6) | protein | 242 | 40% helix, 20% strand | Q6XEC0 |
| D | Beta-lactamase (EC 3.5.2.6) | protein | 241 | 41% helix, 21% strand | Q6XEC0 |
Ligands and binding sites
- U4J · 3-(4-methoxyphenyl)benzoic acid · ligand · 4 copies · chains A, B, C, D
- CL · Chloride ion · ion · 2 copies · chains A, D, B, C
- EDO · 1,2-ethanediol · additive · 5 copies · chains A, D, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 953 | 0.79 | 0.81 | 126 | U4J, CL, EDO |
| 2 | 904 | 0.78 | 0.81 | 127 | U4J, CL, EDO |
| 3 | 202 | 0.52 | 0.77 | 27 | empty |
| 4 | 250 | 0.49 | 0.74 | 26 | empty |
| 5 | 52 | 0.38 | 0.80 | 17 | empty |
Interfaces
4 interfaces between chains.
- B–C · 961 Ų buried · 20 hydrogen bonds · protein-protein
- A–D · 956 Ų buried · 18 hydrogen bonds · protein-protein
- A–B · 292 Ų buried · 2 hydrogen bonds · protein-protein
- C–D · 194 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 4 modified (carboxylation).
Compared structures
- 5QAC · OXA-48 IN COMPLEX WITH COMPOUND 6c · the same entry in another collection · chain C against C, 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 Q6XEC0
- Elsewhere: RCSB PDB 5QAC · PDBe 5QAC · UniProt Q6XEC0
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