Research workbench
Bacillus cereus DNA glycosylase alkd bound to a duocarmycin sa-adenine nucleobase adduct and DNA containing an abasic site
Analyse Bacillus cereus DNA glycosylase alkd bound to a duocarmycin sa-adenine… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7LXJ
- Type
- protein + DNA
- Length
- 244 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*CP*AP*AP*(ORP)P*GP*GP*C)-3'); DNA…
- UniProt
- C2T7T7
- Ligands
- ORP, YNY, 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 | 227 | 73% helix, 1% strand | C2T7T7 |
| B | DNA (5'-D(*AP*GP*CP*AP*AP*(ORP)P*GP*GP*C)-3') | dna | 8 | — | — |
| C | DNA (5'-D(*TP*GP*CP*CP*TP*TP*TP*GP*C)-3') | dna | 9 | — | — |
Ligands and binding sites
- ORP · 2-deoxy-5-phosphono-ribose · ligand · chains A, B
- YNY · Methyl (8R)-8-{[(4P)-6-amino-3H-purin-3-yl]methyl}-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,6, 7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate · ligand · chains A, B, C
- CA · Calcium ion · metal · 2 copies · chains A, B
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 | 937 | 0.79 | 0.81 | 57 | ORP, CA, YNY |
Interfaces
3 interfaces between chains.
- A–B · 449 Ų buried · 8 hydrogen bonds · protein-nucleic
- B–C · 379 Ų buried · 38 hydrogen bonds · nucleic-nucleic
- A–C · 197 Ų buried · 5 hydrogen bonds · protein-nucleic
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 7LXJ · Bacillus cereus DNA glycosylase AlkD bound to a duocarmycin SA-adenine nucleobase adduct… · 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 7LXJ · PDBe 7LXJ · UniProt C2T7T7
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