MolNFT v1 · #106199 · protein
1.55 ångström crystal structure of gnat family N-acetyltransferase (yhbs) from escherichia COLI in complex with CoA
4RS2 · Predicted acyltransferase with acyl-CoA N-acyltransferase…: “1.55 ångström crystal structure of gnat family N-acetyltransferase (yhbs) from escherichia COLI in complex…”. X-ray diffraction, 1 ligand (COA), 5 pockets (best…
- PDB
- 4RS2
- Type
- protein
- Length
- 363 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Predicted acyltransferase with acyl-CoA N-acyltransferase domain
- UniProt
- H0QE96
- Ligands
- COA
- Pockets
- 5 · best druggability 0.60
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Predicted acyltransferase with acyl-CoA N-acyltransferase domain | protein | 180 | 32% helix, 29% strand | H0QE96 |
| B | Predicted acyltransferase with acyl-CoA N-acyltransferase domain | protein | 183 | 32% helix, 33% strand | H0QE96 |
Ligands and binding sites
- COA · Coenzyme A · 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 167 | 0.60 | 0.82 | 32 | COA |
| 2 | 354 | 0.59 | 0.77 | 35 | empty |
| 3 | 156 | 0.59 | 0.82 | 32 | COA |
| 4 | 82 | 0.57 | 0.87 | 22 | empty |
| 5 | 56 | 0.31 | 0.75 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 623 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 4RS2 · 1.55 Angstrom Crystal Structure of GNAT Family N-acetyltransferase (YhbS) from… · 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 H0QE96
- Elsewhere: RCSB PDB 4RS2 · PDBe 4RS2 · UniProt H0QE96
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