MolNFT v1 · #16301 · protein
Crystal structure of human cytosolic NMN/NAMN adenylyltransferase complexed with ATP analog and nmn
1NUS · FKSG76: “Crystal structure of human cytosolic NMN/NAMN adenylyltransferase complexed with ATP analog and nmn”. X-ray diffraction, 3 ligands (NMN, APC, SO4), 6 pockets (best druggability 0.88). MolNFT v1 #16301 on GenesisL1: 3D…
- PDB
- 1NUS
- Type
- protein
- Length
- 424 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- FKSG76
- UniProt
- Q96T66
- Ligands
- NMN, APC, SO4
- Pockets
- 6 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | FKSG76 | protein | 212 | 43% helix, 18% strand | Q96T66 |
| B | FKSG76 | protein | 212 | 45% helix, 18% strand | Q96T66 |
Ligands and binding sites
- NMN · Beta-nicotinamide ribose monophosphate · ligand · 2 copies · chains A, B
- APC · Diphosphomethylphosphonic acid adenosyl ester · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 901 | 0.88 | 0.90 | 100 | NMN, APC |
| 2 | 146 | 0.41 | 0.74 | 23 | empty |
| 3 | 75 | 0.40 | 0.79 | 19 | empty |
| 4 | 81 | 0.37 | 0.76 | 18 | empty |
| 5 | 62 | 0.30 | 0.75 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 1127 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 1NUS · CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC NMN/NaMN ADENYLYLTRANSFERASE COMPLEXED WITH ATP… · the same entry in another collection · chain A against A, TM-score 1.00
- Q96T66 · AlphaFold monomer V2.0 prediction for NICOTINAMIDE/NICOTINIC acid mononucleotide… · 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 Q96T66
- Elsewhere: RCSB PDB 1NUS · PDBe 1NUS · UniProt Q96T66
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