MolNFT v1 · #145622 · protein + DNA
Ternary complex crystal structure of DNA polymerase beta with a dideoxy terminated primer with CCL2, beta, gamma dttp analogue
6CTI · DNA (5'-D(*CP*CP*GP*AP*CP*AP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)…: “Ternary complex crystal structure of DNA polymerase beta with a dideoxy terminated primer with CCL2, beta…”. X-ray diffraction, 4 ligands (VT8, NA, MG), 4 pockets (best…
- PDB
- 6CTI
- Type
- protein + DNA
- Length
- 357 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- DNA (5'-D(*CP*CP*GP*AP*CP*AP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)- 3'); DNA…
- EC
- 2.7.7.7, 4.2.99.-
- UniProt
- P06746
- Ligands
- VT8, NA, MG, CL
- Pockets
- 4 · best druggability 0.70
Structure
x-ray diffraction · 4 distinct chains · 51% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| T | DNA (5'-D(*CP*CP*GP*AP*CP*AP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)- 3') | dna | 16 | — | — |
| P | DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*(DOC))-3') | dna | 10 | — | — |
| D | DNA (5'-D(P*GP*TP*CP*GP*G)-3') | dna | 5 | — | — |
| A | DNA polymerase beta (EC 2.7.7.7, 4.2.99.-) | protein | 326 | 51% helix, 13% strand | P06746 |
Ligands and binding sites
- VT8 · 5'-O-[(R)-{[(R)-[dichloro(phosphono)methyl](hydroxy) phosphoryl]oxy}(hydroxy)phosphoryl]thymidine · ligand · chains T, P, A
- NA · Sodium ion · metal · 3 copies · chains P, A, D
- MG · Magnesium ion · metal · chains A
- CL · Chloride ion · ion · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 712 | 0.70 | 0.78 | 66 | MG, VT8 |
| 2 | 265 | 0.62 | 0.81 | 27 | empty |
| 3 | 211 | 0.58 | 0.81 | 26 | empty |
| 4 | 64 | 0.32 | 0.75 | 19 | empty |
Interfaces
5 interfaces between chains.
- T–A · 733 Ų buried · 18 hydrogen bonds · protein-nucleic
- T–P · 464 Ų buried · 41 hydrogen bonds · nucleic-nucleic
- P–A · 377 Ų buried · 10 hydrogen bonds · protein-nucleic
- D–A · 373 Ų buried · 7 hydrogen bonds · protein-nucleic
- T–D · 229 Ų buried · 21 hydrogen bonds · nucleic-nucleic
Modifications
Observed in the structure: 1 modified (nucleotide modification).
Compared structures
- 6CTI · Ternary complex crystal structure of DNA polymerase Beta with a dideoxy terminated primer… · the same entry in another collection · chain T against T, TM-score 1.00
- P06746 · AlphaFold monomer V2.0 prediction for DNA polymerase beta (P06746) · a predicted model of the same protein · chain A against A, TM-score 0.95
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 P06746
- Elsewhere: RCSB PDB 6CTI · PDBe 6CTI · UniProt P06746
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