MolNFT v1 · #136486 · protein + DNA
Bacillus cereus DNA glycosylase alkd bound to a yatakemycin-adenine nucleobase adduct and DNA containing a fluorinated abasic site (9-mer product complex)
5UUH · DNA-7-methylguanine glycosylase: “Bacillus cereus DNA glycosylase alkd bound to a yatakemycin-adenine nucleobase adduct and DNA containing a…”. X-ray diffraction, 3 ligands (RF5, YTA, CA), 1 pocket (best druggability 0.79). MolNFT…
- PDB
- 5UUH
- Type
- protein + DNA
- Length
- 242 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- DNA-7-methylguanine glycosylase; DNA (5'-D(*AP*GP*GP*CP*AP*(ORF)P*AP*GP*C)-3'); DNA…
- UniProt
- C2T7T7
- Ligands
- RF5, YTA, CA
- Pockets
- 1 · best druggability 0.79
Structure
x-ray diffraction · 3 distinct chains · 73% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | DNA-7-methylguanine glycosylase | protein | 225 | 73% helix, 1% strand | C2T7T7 |
| B | DNA (5'-D(*AP*GP*GP*CP*AP*(ORF)P*AP*GP*C)-3') | dna | 8 | — | — |
| C | DNA (5'-D(*TP*GP*CP*TP*TP*TP*GP*CP*C)-3') | dna | 9 | — | — |
Ligands and binding sites
- RF5 · 2-deoxy-2-fluoro-5-O-phosphono-alpha-D-arabinofuranose · ligand · chains A, B
- YTA · yatakemycin-adenine nucleobase adduct · ligand · chains A, B, C
- CA · Calcium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 877 | 0.79 | 0.82 | 57 | RF5, CA, YTA |
Interfaces
3 interfaces between chains.
- A–B · 437 Ų buried · 10 hydrogen bonds · protein-nucleic
- B–C · 375 Ų buried · 28 hydrogen bonds · nucleic-nucleic
- A–C · 234 Ų buried · 7 hydrogen bonds · protein-nucleic
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 5UUH · Bacillus cereus DNA glycosylase AlkD bound to a yatakemycin-adenine nucleobase adduct and… · 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 C2T7T7
- Elsewhere: RCSB PDB 5UUH · PDBe 5UUH · UniProt C2T7T7
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