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The crystal structure of a complex between the llfpg protein, a thf- DNA and an inhibitor
Analyse The crystal structure of a complex between the llfpg protein, a thf- DNA and an… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6RO2
- Type
- protein + DNA
- Length
- 294 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Formamidopyrimidine-DNA glycosylase; DNA (5'-D(*CP*TP*CP*TP*TP*TP*(3DR)P*TP*TP*TP*CP*TP*CP…
- EC
- 3.2.2.23, 4.2.99.18
- UniProt
- A0A165FVI1
- Ligands
- 2ON
- Pockets
- 3 · best druggability 0.70
Structure
x-ray diffraction · 3 distinct chains · 33% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Formamidopyrimidine-DNA glycosylase (EC 3.2.2.23, 4.2.99.18) | protein | 266 | 33% helix, 23% strand | A0A165FVI1 |
| B | DNA (5'-D(*CP*TP*CP*TP*TP*TP*(3DR)P*TP*TP*TP*CP*TP*CP*G)- 3') | dna | 14 | — | — |
| C | DNA (5'-D(*GP*CP*GP*AP*GP*AP*AP*AP*CP*AP*AP*AP*GP*A)-3') | dna | 14 | — | — |
Ligands and binding sites
- 2ON · 2-sulfanyl-1,9-dihydro-6H-purin-6-one · ligand · 3 copies · chains A, B
- GOL · Glycerol · additive · chains A, 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 591 | 0.70 | 0.79 | 43 | 2ON |
| 2 | 190 | 0.51 | 0.78 | 28 | empty |
| 3 | 134 | 0.42 | 0.76 | 20 | GOL |
Interfaces
3 interfaces between chains.
- A–B · 656 Ų buried · 14 hydrogen bonds · protein-nucleic
- B–C · 547 Ų buried · 42 hydrogen bonds · nucleic-nucleic
- A–C · 423 Ų buried · 8 hydrogen bonds · protein-nucleic
Modifications
Observed in the structure: 2 covalent, 1 disulfide, 1 modified (covalent ligand, disulfide, nucleotide modification).
Compared structures
- 6RO2 · The crystal structure of a complex between the LlFpg protein, a THF-DNA and an inhibitor · 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 A0A165FVI1
- Elsewhere: RCSB PDB 6RO2 · PDBe 6RO2 · UniProt A0A165FVI1
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