MolNFT v1 · #142722 · protein
The crystal structure of RV2747 from mycobacterium tuberculosis in complex with CoA and nlq
6ADD · Amino-acid acetyltransferase: “The crystal structure of RV2747 from mycobacterium tuberculosis in complex with CoA and nlq”. X-ray diffraction, 2 ligands (COA, NLQ), 5 pockets (best druggability 0.80). MolNFT v1 #142722 on…
- PDB
- 6ADD
- Type
- protein
- Length
- 334 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Amino-acid acetyltransferase
- EC
- 2.3.1.1
- UniProt
- O33289
- Ligands
- COA, NLQ
- Pockets
- 5 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Amino-acid acetyltransferase (EC 2.3.1.1) | protein | 168 | 40% helix, 27% strand | O33289 |
| B | Amino-acid acetyltransferase (EC 2.3.1.1) | protein | 166 | 40% helix, 27% strand | O33289 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 2 copies · chains A, B
- NLQ · N~2~-acetyl-L-glutamine · ligand · 2 copies · chains A, B
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 | 325 | 0.80 | 0.91 | 41 | empty |
| 2 | 250 | 0.69 | 0.85 | 37 | COA, NLQ |
| 3 | 266 | 0.68 | 0.84 | 39 | COA, NLQ |
| 4 | 50 | 0.31 | 0.77 | 12 | empty |
| 5 | 57 | 0.30 | 0.75 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1369 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 6ADD · The crystal structure of Rv2747 from Mycobacterium tuberculosis in complex with CoA and… · the same entry in another collection · chain B against B, TM-score 1.00
- O33289 · AlphaFold monomer V2.0 prediction for amino-acid acetyltransferase (O33289) · a predicted model of the same protein · chain A against A, TM-score 0.84
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 O33289
- Elsewhere: RCSB PDB 6ADD · PDBe 6ADD · UniProt O33289
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