MolNFT v1 · #175499 · protein
Aminoglycoside 2'-N-acetyltransferase from mycolicibacterium smegmatis-complex with coenzyme a and sisomicin
7CSI: “Aminoglycoside 2'-N-acetyltransferase from mycolicibacterium smegmatis-complex with coenzyme a and sisomicin”. X-ray diffraction, 2 ligands (SIS, COA), 4 pockets (best druggability 0.64). MolNFT v1 #175499 on GenesisL1: 3D…
- PDB
- 7CSI
- Type
- protein
- Length
- 375 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aminoglycoside 2'-N-acetyltransferase
- EC
- 2.3.1.-
- UniProt
- P94968
- Ligands
- SIS, COA
- Pockets
- 4 · best druggability 0.64
Structure
x-ray diffraction · 2 distinct chains · 29% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aminoglycoside 2'-N-acetyltransferase (EC 2.3.1.-) | protein | 190 | 28% helix, 34% strand | P94968 |
| B | Aminoglycoside 2'-N-acetyltransferase (EC 2.3.1.-) | protein | 185 | 30% helix, 35% strand | P94968 |
Ligands and binding sites
- SIS · (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside · ligand · 2 copies · chains A, B
- 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
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 | 324 | 0.64 | 0.80 | 36 | SIS, COA |
| 2 | 327 | 0.61 | 0.78 | 38 | SIS, COA |
| 3 | 85 | 0.38 | 0.77 | 22 | empty |
| 4 | 65 | 0.35 | 0.78 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1267 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 7CSI · Aminoglycoside 2'-N-acetyltransferase from Mycolicibacterium smegmatis-Complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- P94968 · AlphaFold monomer V2.0 prediction for aminoglycoside 2'-N-acetyltransferase (P94968) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 P94968
- Elsewhere: RCSB PDB 7CSI · PDBe 7CSI · UniProt P94968
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