Research workbench
Crystal structure of 7-cyano-7-deazaguanine reductase, quef from vibrio cholerae O1 biovar el tor complexed with cytosine
Analyse Crystal structure of 7-cyano-7-deazaguanine reductase, quef from vibrio… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4IQI
- Type
- protein
- Length
- 518 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NADPH-dependent 7-cyano-7-deazaguanine reductase
- EC
- 1.7.1.13
- UniProt
- C3LTF1
- Ligands
- CYT, CL, SO4
- Pockets
- 3 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 27% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | NADPH-dependent 7-cyano-7-deazaguanine reductase (EC 1.7.1.13) | protein | 259 | 27% helix, 36% strand | C3LTF1 |
Ligands and binding sites
- CYT · 6-aminopyrimidin-2(1H)-one · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · chains 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 | 864 | 0.75 | 0.79 | 67 | empty |
| 2 | 218 | 0.62 | 0.81 | 30 | CYT |
| 3 | 159 | 0.57 | 0.81 | 27 | CYT |
Interfaces
1 interface between chains.
- A–B · 197 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 modified (engineered).
Compared structures
- 4IQI · Crystal Structure of 7-cyano-7-deazaguanine Reductase, QueF from Vibrio cholerae O1… · 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 C3LTF1
- Elsewhere: RCSB PDB 4IQI · PDBe 4IQI · UniProt C3LTF1
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