MolNFT v1 · #108012 · protein
Crystal structure of zebrafish sirtuin 5 in complex with 3- nitro-propionylated CPS1-peptide
4UTX · NAD-dependent protein deacylase sirtuin-5, mitochondrial: “Crystal structure of zebrafish sirtuin 5 in complex with 3- nitro-propionylated CPS1-peptide”. X-ray diffraction, 4 ligands (BEZ, 3NP, ZN), 6 pockets (best druggability…
- PDB
- 4UTX
- Type
- protein
- Length
- 530 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NAD-dependent protein deacylase sirtuin-5, mitochondrial; Carbamoylphosphate synthetase I
- EC
- 3.5.1.-
- UniProt
- Q6DHI5, Q5R209
- Ligands
- BEZ, 3NP, ZN, NA
- Pockets
- 6 · best druggability 0.71
Structure
x-ray diffraction · 3 distinct chains · 37% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NAD-dependent protein deacylase sirtuin-5, mitochondrial (EC 3.5.1.-) | protein | 262 | 37% helix, 19% strand | Q6DHI5 |
| B | NAD-dependent protein deacylase sirtuin-5, mitochondrial (EC 3.5.1.-) | protein | 260 | 37% helix, 19% strand | Q6DHI5 |
| C | Carbamoylphosphate synthetase I | protein | 8 | 50% helix, 13% strand | Q5R209 |
Ligands and binding sites
- BEZ · Benzoic acid · ligand · chains C
- 3NP · 3-nitropropanoic acid · ligand · chains A, C
- ZN · Zinc ion · metal · 2 copies · chains A, B
- NA · Sodium ion · metal · chains B
- EDO · 1,2-ethanediol · additive · 3 copies · chains A, B
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · chains B
- DMS · Dimethyl sulfoxide · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 269 | 0.71 | 0.85 | 28 | EPE, EDO |
| 2 | 186 | 0.69 | 0.87 | 33 | EDO, 3NP |
| 3 | 239 | 0.53 | 0.76 | 27 | DMS |
| 4 | 151 | 0.49 | 0.78 | 17 | empty |
| 5 | 64 | 0.34 | 0.77 | 19 | empty |
Interfaces
2 interfaces between chains.
- A–B · 657 Ų buried · 9 hydrogen bonds · protein-protein
- A–C · 487 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 4UTX · Crystal structure of zebrafish Sirtuin 5 in complex with 3-nitro- propionylated… · the same entry in another collection · chain A against A, TM-score 1.00
- Q6DHI5 · AlphaFold monomer V2.0 prediction for NAD-dependent protein deacylase sirtuin-5… · a predicted model of the same protein · chain B against A, TM-score 0.95
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 Q6DHI5
- Every structure of UniProt Q5R209
- Elsewhere: RCSB PDB 4UTX · PDBe 4UTX · UniProt Q6DHI5 · UniProt Q5R209
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.