MolNFT v1 · #49913 · protein + DNA
CO(III)BLEOMYCINB2 BITHIAZOLE/C-terminal tail domain bound to D(ATTTAGTTAACTAAAT) complexed with mmlv rt catalytic fragment
2R2U · DNA (5'-D(*DAP*DTP*DTP*DTP*DAP*DGP*DT)-3'): “CO(III)BLEOMYCINB2 BITHIAZOLE/C-terminal tail domain bound to D(ATTTAGTTAACTAAAT) complexed with mmlv rt…”. X-ray diffraction, 1 ligand (BTZ), 2 pockets (best druggability 0.53). MolNFT…
- PDB
- 2R2U
- Type
- protein + DNA
- Length
- 270 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- DNA (5'-D(*DAP*DTP*DTP*DTP*DAP*DGP*DT)-3'); DNA…
- EC
- 2.7.7.49
- UniProt
- P03355
- Ligands
- BTZ
- Pockets
- 2 · best druggability 0.53
Structure
x-ray diffraction · 3 distinct chains · 31% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | DNA (5'-D(*DAP*DTP*DTP*DTP*DAP*DGP*DT)-3') | dna | 7 | — | — |
| G | DNA (5'-D(P*DTP*DAP*DCP*DTP*DAP*DAP*DAP*DT)-3') | dna | 8 | — | — |
| A | Reverse transcriptase (EC 2.7.7.49) | protein | 255 | 31% helix, 22% strand | P03355 |
Ligands and binding sites
- BTZ · N-(4-{[amino(imino)methyl]amino}butyl)-2,4'-bi-1,3-thiazole-4-carboxamide · ligand · chains B, G
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 238 | 0.53 | 0.76 | 29 | empty |
| 2 | 64 | 0.32 | 0.76 | 13 | empty |
Interfaces
3 interfaces between chains.
- B–G · 294 Ų buried · 30 hydrogen bonds · nucleic-nucleic
- B–A · 212 Ų buried · 3 hydrogen bonds · protein-nucleic
- G–A · 193 Ų buried · 5 hydrogen bonds · protein-nucleic
Compared structures
- 2R2U · Co(III)bleomycinB2 bithiazole/C-terminal tail domain bound to d(ATTTAGTTAACTAAAT)… · the same entry in another collection · chain B against B, 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 P03355
- Elsewhere: RCSB PDB 2R2U · PDBe 2R2U · UniProt P03355
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