MolNFT v1 · #116848 · protein + DNA
Crystal structure of human DNA polymerase eta extending an O4- ethylthymidine : da pair by inserting dctp opposite dg
5DQI: “Crystal structure of human DNA polymerase eta extending an O4- ethylthymidine : da pair by inserting dctp…”. X-ray diffraction, 2 ligands (DCP, CA), 6 pockets (best druggability 0.73). MolNFT v1 #116848 on GenesisL1: 3D structure…
- PDB
- 5DQI
- Type
- protein + DNA
- Length
- 444 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- DNA polymerase eta; DNA (5'-D(*CP*AP*TP*GP*(5EJ)P*TP*GP*AP*CP*GP*CP*T)-3'); DNA…
- EC
- 2.7.7.7
- UniProt
- Q9Y253
- Ligands
- DCP, CA
- Pockets
- 6 · best druggability 0.73
Structure
x-ray diffraction · 3 distinct chains · 43% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | DNA polymerase eta (EC 2.7.7.7) | protein | 424 | 43% helix, 22% strand | Q9Y253 |
| T | DNA (5'-D(*CP*AP*TP*GP*(5EJ)P*TP*GP*AP*CP*GP*CP*T)-3') | dna | 11 | — | — |
| P | DNA (5'-D(*AP*GP*CP*GP*TP*CP*AP*AP*C)-3') | dna | 9 | — | — |
Ligands and binding sites
- DCP · 2'-deoxycytidine-5'-triphosphate · ligand · chains A, T, P
- CA · Calcium ion · metal · 2 copies · chains A, P
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 492 | 0.73 | 0.82 | 50 | empty |
| 2 | 431 | 0.70 | 0.82 | 29 | empty |
| 3 | 185 | 0.69 | 0.87 | 23 | empty |
| 4 | 296 | 0.63 | 0.80 | 36 | DCP, CA |
| 5 | 104 | 0.44 | 0.79 | 22 | empty |
Interfaces
3 interfaces between chains.
- A–T · 1047 Ų buried · 19 hydrogen bonds · protein-nucleic
- A–P · 703 Ų buried · 19 hydrogen bonds · protein-nucleic
- T–P · 480 Ų buried · 38 hydrogen bonds · nucleic-nucleic
Modifications
Observed in the structure: 1 modified (nucleotide modification).
Compared structures
- 5DQI · Crystal Structure of Human DNA Polymerase Eta Extending an O4-Ethylthymidine : dA Pair By… · 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 Q9Y253
- Elsewhere: RCSB PDB 5DQI · PDBe 5DQI · UniProt Q9Y253
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