MolNFT v1 · #174701 · protein
Crystal structure of NE0047 (N66Q) mutant in complex with 8-azaguanine
7C3T · Cytidine and deoxycytidylate deaminase zinc-binding region: “Crystal structure of NE0047 (N66Q) mutant in complex with 8-azaguanine”. X-ray diffraction, 2 ligands (AZG, ZN), 2 pockets (best druggability 0.55). MolNFT v1 #174701 on…
- PDB
- 7C3T
- Type
- protein
- Length
- 370 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytidine and deoxycytidylate deaminase zinc-binding region
- UniProt
- Q82Y41
- Ligands
- AZG, ZN
- Pockets
- 2 · best druggability 0.55
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytidine and deoxycytidylate deaminase zinc-binding region | protein | 187 | 39% helix, 19% strand | Q82Y41 |
| B | Cytidine and deoxycytidylate deaminase zinc-binding region | protein | 183 | 38% helix, 19% strand | Q82Y41 |
Ligands and binding sites
- AZG · 5-amino-1H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 119 | 0.55 | 0.83 | 22 | AZG |
| 2 | 165 | 0.55 | 0.80 | 32 | AZG |
Interfaces
1 interface between chains.
- A–B · 1845 Ų buried · 15 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 7C3T · Crystal structure of NE0047 (N66Q) mutant in complex with 8-azaguanine · 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 Q82Y41
- Elsewhere: RCSB PDB 7C3T · PDBe 7C3T · UniProt Q82Y41
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