MolNFT v1 · #160781 · protein
The 2.0 a crystal structure of the type B chloramphenicol acetyltransferase from vibrio cholerae
6PUA: “The 2.0 a crystal structure of the type B chloramphenicol acetyltransferase from vibrio cholerae”. X-ray diffraction, 2 ligands (PO4, CL), 6 pockets (best druggability 0.73). MolNFT v1 #160781 on GenesisL1: 3D structure, binding…
- PDB
- 6PUA
- Type
- protein
- Length
- 626 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chloramphenicol acetyltransferase
- UniProt
- Q9KMN1
- Ligands
- PO4, CL
- Pockets
- 6 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 24% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Chloramphenicol acetyltransferase | protein | 210 | 24% helix, 20% strand | Q9KMN1 |
| C | Chloramphenicol acetyltransferase | protein | 206 | 24% helix, 19% strand | Q9KMN1 |
Ligands and binding sites
- PO4 · Phosphate ion · ion · 6 copies · chains A, C, B
- CL · Chloride ion · ion · chains A, B, C
- EDO · 1,2-ethanediol · additive · 10 copies · chains A, C, B
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 5 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 610 | 0.73 | 0.80 | 51 | EDO, CL, PO4 |
| 2 | 463 | 0.70 | 0.80 | 52 | EDO, PO4, MPD |
| 3 | 145 | 0.63 | 0.85 | 21 | EDO, PO4 |
| 4 | 163 | 0.62 | 0.84 | 23 | EDO, PO4 |
| 5 | 354 | 0.62 | 0.78 | 39 | MPD |
Interfaces
3 interfaces between chains.
- A–B · 1772 Ų buried · 17 hydrogen bonds · protein-protein
- B–C · 1727 Ų buried · 21 hydrogen bonds · protein-protein
- A–C · 1721 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 6PUA · The 2.0 A Crystal Structure of the Type B Chloramphenicol Acetyltransferase from Vibrio… · 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 Q9KMN1
- Elsewhere: RCSB PDB 6PUA · PDBe 6PUA · UniProt Q9KMN1
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