MolNFT v1 · #12756 · protein
NH3-dependent NAD+ synthetase from bacillus subtilis at 1 a resolution
1KQP · NH(3)-dependent NAD(+) synthetase: “NH3-dependent NAD+ synthetase from bacillus subtilis at 1 a resolution”. X-ray diffraction, 3 ligands (ADJ, POP, MG), 3 pockets (best druggability 0.81). MolNFT v1 #12756 on GenesisL1: 3D…
- PDB
- 1KQP
- Type
- protein
- Length
- 542 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NH(3)-dependent NAD(+) synthetase
- EC
- 6.3.5.1
- UniProt
- P08164
- Ligands
- ADJ, POP, MG
- Pockets
- 3 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 53% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | NH(3)-dependent NAD(+) synthetase (EC 6.3.5.1) | protein | 271 | 53% helix, 8% strand | P08164 |
Ligands and binding sites
- ADJ · Nicotinamide-adenine-dinucleotide-adenylate intermediate · ligand · 2 copies · chains A, B
- POP · Pyrophosphate 2- · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 5 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 10 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 | 771 | 0.81 | 0.84 | 86 | MG, ADJ, POP |
| 2 | 855 | 0.81 | 0.83 | 92 | MG, ADJ, POP |
| 3 | 475 | 0.77 | 0.85 | 64 | EDO |
Interfaces
1 interface between chains.
- A–B · 2679 Ų buried · 27 hydrogen bonds · protein-protein
Compared structures
- 1KQP · NH3-dependent NAD+ synthetase from bacillus subtilis at 1 a resolution · the same entry in another collection · chain A against A, TM-score 1.00
- P08164 · AlphaFold monomer V2.0 prediction for NH(3)-dependent NAD(+) synthetase (P08164) · a predicted model of the same protein · chain A 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 P08164
- Elsewhere: RCSB PDB 1KQP · PDBe 1KQP · UniProt P08164
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