MolNFT v1 · #91142 · protein
Crystal structure of a glutamine dependent NAD+ synthetase from burkholderia thailandensis
4F4H: “Crystal structure of a glutamine dependent NAD+ synthetase from burkholderia thailandensis”. X-ray diffraction, 2 ligands (PO4, NO3), 9 pockets (best druggability 0.86). MolNFT v1 #91142 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4F4H
- Type
- protein
- Length
- 1,082 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutamine dependent NAD+ synthetase
- UniProt
- Q2T061
- Ligands
- PO4, NO3
- Pockets
- 9 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glutamine dependent NAD+ synthetase | protein | 540 | 40% helix, 19% strand | Q2T061 |
| B | Glutamine dependent NAD+ synthetase | protein | 542 | 41% helix, 19% strand | Q2T061 |
Ligands and binding sites
- PO4 · Phosphate ion · ion · 2 copies · chains A, B
- NO3 · Nitrate ion · ion · 2 copies · chains B
- EDO · 1,2-ethanediol · additive · 2 copies · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1047 | 0.86 | 0.87 | 132 | PO4 |
| 2 | 704 | 0.75 | 0.81 | 79 | empty |
| 3 | 311 | 0.64 | 0.80 | 43 | empty |
| 4 | 159 | 0.63 | 0.85 | 26 | empty |
| 5 | 278 | 0.60 | 0.79 | 36 | empty |
Interfaces
1 interface between chains.
- A–B · 5557 Ų buried · 87 hydrogen bonds · protein-protein
Compared structures
- 4F4H · Crystal structure of a Glutamine dependent NAD+ synthetase from Burkholderia thailandensis · 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 Q2T061
- Elsewhere: RCSB PDB 4F4H · PDBe 4F4H · UniProt Q2T061
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