MolNFT v1 · #94693 · protein
Structure of ngnags bound with bisubstrate analog CoA-nag
4I49 · Amino-acid acetyltransferase: “Structure of ngnags bound with bisubstrate analog CoA-nag”. X-ray diffraction, 2 ligands (1C4, SO4), 4 pockets (best druggability 0.64). MolNFT v1 #94693 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4I49
- Type
- protein
- Length
- 424 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Amino-acid acetyltransferase
- EC
- 2.3.1.1
- UniProt
- D1ED56
- Ligands
- 1C4, SO4
- Pockets
- 4 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Amino-acid acetyltransferase (EC 2.3.1.1) | protein | 424 | 41% helix, 26% strand | D1ED56 |
Ligands and binding sites
- 1C4 · (2S)-2-({(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,20-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaicosan-20-yl}amino)pentanedioic acid (non-preferred name) · ligand · chains A
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 168 | 0.64 | 0.85 | 33 | empty |
| 2 | 208 | 0.63 | 0.83 | 37 | 1C4 |
| 3 | 103 | 0.38 | 0.75 | 20 | empty |
| 4 | 54 | 0.27 | 0.73 | 13 | empty |
Compared structures
- 4I49 · Structure of ngNAGS bound with bisubstrate analog CoA-NAG · 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 D1ED56
- Elsewhere: RCSB PDB 4I49 · PDBe 4I49 · UniProt D1ED56
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