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Ternary complex of bacillus DNA polymerase I large fragment E658A, DNA duplex, and rctp (paired with dg of template) in presence of MG2+
Analyse Ternary complex of bacillus DNA polymerase I large fragment E658A, DNA duplex… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4DQQ
- Type
- protein + DNA
- Length
- 1,205 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- DNA polymerase; DNA (5'-D(*CP*CP*TP*GP*AP*CP*TP*CP*(DOC))-3'); DNA…
- EC
- 2.7.7.7
- UniProt
- Q5KWC1
- Ligands
- CTP, MG, SO4
- Pockets
- 17 · best druggability 0.77
Structure
x-ray diffraction · 5 distinct chains · 55% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | DNA polymerase (EC 2.7.7.7) | protein | 580 | 54% helix, 13% strand | Q5KWC1 |
| D | DNA polymerase (EC 2.7.7.7) | protein | 584 | 55% helix, 13% strand | Q5KWC1 |
| B, E | DNA (5'-D(*CP*CP*TP*GP*AP*CP*TP*CP*(DOC))-3') | dna | 9 | — | — |
| C | DNA (5'-D(*CP*AP*TP*GP*GP*GP*AP*GP*TP*CP*AP*GP*G)-3') | dna | 11 | — | — |
| F | DNA (5'-D(*CP*AP*TP*GP*GP*GP*AP*GP*TP*CP*AP*GP*G)-3') | dna | 12 | — | — |
Ligands and binding sites
- CTP · Cytidine-5'-triphosphate · ligand · 2 copies · chains A, D, E, F
- MG · Magnesium ion · metal · chains D
- SO4 · Sulfate ion · ion · 2 copies · chains A, D
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 4 copies · chains A, D
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 894 | 0.77 | 0.80 | 76 | CTP, MG |
| 2 | 1198 | 0.77 | 0.79 | 93 | empty |
| 3 | 1044 | 0.73 | 0.77 | 77 | MES |
| 4 | 130 | 0.71 | 0.92 | 22 | empty |
| 5 | 380 | 0.69 | 0.82 | 47 | MPD |
Interfaces
7 interfaces between chains.
- D–F · 1249 Ų buried · 23 hydrogen bonds · protein-nucleic
- A–C · 1221 Ų buried · 21 hydrogen bonds · protein-nucleic
- A–B · 834 Ų buried · 19 hydrogen bonds · protein-nucleic
- D–E · 803 Ų buried · 21 hydrogen bonds · protein-nucleic
- A–D · 731 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (nucleotide modification).
Compared structures
- 4DQQ · Ternary complex of Bacillus DNA Polymerase I Large Fragment E658A, DNA duplex, and rCTP… · 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 Q5KWC1
- Elsewhere: RCSB PDB 4DQQ · PDBe 4DQQ · UniProt Q5KWC1
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