MolNFT v1 · #78988 · protein + DNA
RB69 DNA polymerase ternary complex with dupcpp opposite da
3SQ1: “RB69 DNA polymerase ternary complex with dupcpp opposite da”. X-ray diffraction, 2 ligands (DUP, CA), 10 pockets (best druggability 0.81). MolNFT v1 #78988 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3SQ1
- Type
- protein + DNA
- Length
- 932 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- DNA polymerase; 5'-D(*TP*CP*GP*AP*GP*TP*AP*AP*GP*CP*AP*GP*TP*CP*CP*GP*CP*G) -3'…
- EC
- 2.7.7.7
- UniProt
- Q38087
- Ligands
- DUP, CA
- Pockets
- 10 · best druggability 0.81
Structure
x-ray diffraction · 3 distinct chains · 45% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | DNA polymerase (EC 2.7.7.7) | protein | 901 | 45% helix, 19% strand | Q38087 |
| T | 5'-D(*TP*CP*GP*AP*GP*TP*AP*AP*GP*CP*AP*GP*TP*CP*CP*GP*CP*G) -3' | dna | 18 | — | — |
| P | 5'-D(*GP*CP*GP*GP*AP*CP*TP*GP*CP*TP*TP*AP*(DOC))-3' | dna | 13 | — | — |
Ligands and binding sites
- DUP · 2'-deoxyuridine 5'-alpha,beta-imido-triphosphate · ligand · chains A, T, P
- CA · Calcium ion · metal · 5 copies · chains A, P
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 346 | 0.81 | 0.91 | 40 | empty |
| 2 | 813 | 0.81 | 0.84 | 69 | empty |
| 3 | 564 | 0.76 | 0.83 | 56 | DUP, CA |
| 4 | 434 | 0.65 | 0.78 | 46 | empty |
| 5 | 111 | 0.57 | 0.85 | 17 | empty |
Interfaces
3 interfaces between chains.
- A–T · 1365 Ų buried · 26 hydrogen bonds · protein-nucleic
- A–P · 711 Ų buried · 16 hydrogen bonds · protein-nucleic
- T–P · 616 Ų buried · 56 hydrogen bonds · nucleic-nucleic
Modifications
Observed in the structure: 1 modified (nucleotide modification).
Compared structures
- 3SQ1 · RB69 DNA Polymerase Ternary Complex with dUpCpp Opposite dA · 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 Q38087
- Elsewhere: RCSB PDB 3SQ1 · PDBe 3SQ1 · UniProt Q38087
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