MolNFT v1 · #162975 · protein + DNA
The crystal structure of a complex between the llfpg protein, a thf- DNA and an inhibitor
6RP0 · Formamidopyrimidine-DNA glycosylase: “The crystal structure of a complex between the llfpg protein, a thf- DNA and an inhibitor”. X-ray diffraction, 1 ligand (5JL), 3 pockets (best druggability 0.73). MolNFT v1 #162975 on GenesisL1…
- PDB
- 6RP0
- Type
- protein + DNA
- Length
- 301 residues
- Chains
- 4
- 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…
- UniProt
- A0A165FVI1
- Ligands
- 5JL
- Pockets
- 3 · best druggability 0.73
Structure
x-ray diffraction · 4 distinct chains · 33% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Formamidopyrimidine-DNA glycosylase | 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 | — | — |
| F | DNA (5'-D(*CP*TP*CP*TP*TP*TP*(3DR)P*TP*TP*TP*CP*TP*CP*G)- 3') | dna | 7 | — | — |
Ligands and binding sites
- 5JL · 2,8-dithioxo-1,2,3,7,8,9-hexahydro-6H-purin-6-one · ligand · 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 | 716 | 0.73 | 0.79 | 44 | 5JL |
| 2 | 189 | 0.52 | 0.77 | 24 | empty |
| 3 | 137 | 0.41 | 0.75 | 21 | GOL |
Interfaces
5 interfaces between chains.
- A–B · 666 Ų buried · 16 hydrogen bonds · protein-nucleic
- B–C · 548 Ų buried · 47 hydrogen bonds · nucleic-nucleic
- A–C · 452 Ų buried · 10 hydrogen bonds · protein-nucleic
- C–F · 382 Ų buried · 16 hydrogen bonds · nucleic-nucleic
- B–F · 116 Ų buried · 1 hydrogen bond · nucleic-nucleic
Modifications
Observed in the structure: 1 disulfide, 1 modified (disulfide, nucleotide modification).
Compared structures
- 6RP0 · 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 6RP0 · PDBe 6RP0 · UniProt A0A165FVI1
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