MolNFT v1 · #101565 · protein
Crystal structure of mesorhizobium loti arylamine N-acetyltransferase 1 in complex with CoA
4NV7: “Crystal structure of mesorhizobium loti arylamine N-acetyltransferase 1 in complex with CoA”. X-ray diffraction, 1 ligand (COA), 3 pockets (best druggability 0.77). MolNFT v1 #101565 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4NV7
- Type
- protein
- Length
- 538 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Arylamine N-acetyltransferase
- EC
- 2.3.1.5
- UniProt
- Q98D42
- Ligands
- COA
- Pockets
- 3 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Arylamine N-acetyltransferase (EC 2.3.1.5) | protein | 268 | 32% helix, 28% strand | Q98D42 |
| B | Arylamine N-acetyltransferase (EC 2.3.1.5) | protein | 270 | 32% helix, 27% strand | Q98D42 |
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
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 105 | 0.77 | 0.97 | 27 | empty |
| 2 | 461 | 0.70 | 0.80 | 48 | COA |
| 3 | 500 | 0.68 | 0.79 | 62 | COA |
Interfaces
1 interface between chains.
- A–B · 885 Ų buried · 24 hydrogen bonds · protein-protein
Compared structures
- 4NV7 · Crystal Structure of Mesorhizobium Loti Arylamine N-acetyltransferase 1 In Complex With… · 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 Q98D42
- Elsewhere: RCSB PDB 4NV7 · PDBe 4NV7 · UniProt Q98D42
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