MolNFT v1 · #162668 · protein
Crystal structure of EIS2 from mycobacterium abscessus bound to acetyl-CoA
6RFT · Uncharacterized N-acetyltransferase D2E36_21790: “Crystal structure of EIS2 from mycobacterium abscessus bound to acetyl-CoA”. X-ray diffraction, 1 ligand (ACO), 20 pockets (best druggability 0.86). MolNFT v1 #162668 on GenesisL1…
- PDB
- 6RFT
- Type
- protein
- Length
- 2,425 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Uncharacterized N-acetyltransferase D2E36_21790
- EC
- 2.3.1.-
- UniProt
- A0A3A1BNP8
- Ligands
- ACO
- Pockets
- 20 · best druggability 0.86
Structure
x-ray diffraction · 5 distinct chains · 33% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, E | Uncharacterized N-acetyltransferase D2E36_21790 (EC 2.3.1.-) | protein | 406 | 33% helix, 32% strand | A0A3A1BNP8 |
| B | Uncharacterized N-acetyltransferase D2E36_21790 (EC 2.3.1.-) | protein | 402 | 33% helix, 33% strand | A0A3A1BNP8 |
| C | Uncharacterized N-acetyltransferase D2E36_21790 (EC 2.3.1.-) | protein | 403 | 34% helix, 33% strand | A0A3A1BNP8 |
| D | Uncharacterized N-acetyltransferase D2E36_21790 (EC 2.3.1.-) | protein | 403 | 33% helix, 33% strand | A0A3A1BNP8 |
| F | Uncharacterized N-acetyltransferase D2E36_21790 (EC 2.3.1.-) | protein | 405 | 33% helix, 33% strand | A0A3A1BNP8 |
Ligands and binding sites
- ACO · Acetyl coenzyme *A · ligand · 6 copies · chains A, F, B, E, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 17 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 981 | 0.86 | 0.87 | 111 | ACO |
| 2 | 392 | 0.85 | 0.94 | 48 | empty |
| 3 | 424 | 0.85 | 0.93 | 49 | empty |
| 4 | 403 | 0.84 | 0.93 | 49 | empty |
| 5 | 1132 | 0.83 | 0.84 | 109 | ACO |
Interfaces
12 interfaces between chains.
- E–F · 2064 Ų buried · 17 hydrogen bonds · protein-protein
- B–D · 2052 Ų buried · 19 hydrogen bonds · protein-protein
- A–C · 2039 Ų buried · 18 hydrogen bonds · protein-protein
- A–D · 759 Ų buried · 8 hydrogen bonds · protein-protein
- A–F · 754 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 48 modified (engineered).
Compared structures
- 6RFT · Crystal structure of Eis2 from Mycobacterium abscessus bound to Acetyl-CoA · 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 A0A3A1BNP8
- Elsewhere: RCSB PDB 6RFT · PDBe 6RFT · UniProt A0A3A1BNP8
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