MolNFT v1 · #180229 · protein + DNA
DNA polymerase mu, 8-OXODGTP:AT pre-catalytic ground state ternary complex, 20 mm CA2+ (120MIN)
7KT3 · DNA-directed DNA/RNA polymerase mu: “DNA polymerase mu, 8-OXODGTP:AT pre-catalytic ground state ternary complex, 20 mm CA2+ (120MIN)”. X-ray diffraction, 4 ligands (8DG, CA, NA), 3 pockets (best druggability 0.73). MolNFT v1 #180229…
- PDB
- 7KT3
- Type
- protein + DNA
- Length
- 344 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- DNA-directed DNA/RNA polymerase mu; DNA (5'-D(*CP*GP*GP*CP*AP*TP*AP*CP*G)-3'); DNA…
- EC
- 2.7.7.7
- UniProt
- Q9NP87
- Ligands
- 8DG, CA, NA, CL
- Pockets
- 3 · best druggability 0.73
Structure
x-ray diffraction · 4 distinct chains · 52% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | DNA-directed DNA/RNA polymerase mu (EC 2.7.7.7) | protein | 327 | 52% helix, 15% strand | Q9NP87 |
| T | DNA (5'-D(*CP*GP*GP*CP*AP*TP*AP*CP*G)-3') | dna | 9 | — | — |
| P | DNA (5'-D(*CP*GP*TP*A)-3') | dna | 4 | — | — |
| D | DNA (5'-D(P*GP*CP*CP*G)-3') | dna | 4 | — | — |
Ligands and binding sites
- 8DG · 8-oxo-2'-deoxyguanosine-5'-triphosphate · ligand · chains A, T, P
- CA · Calcium ion · metal · 3 copies · chains A, P
- NA · Sodium ion · metal · chains A, P
- CL · Chloride ion · ion · 2 copies · chains A, D, T
- EDO · 1,2-ethanediol · additive · 6 copies · chains A, P
- DTT · 2,3-dihydroxy-1,4-dithiobutane · additive · chains A
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1168 | 0.73 | 0.77 | 66 | 8DG, CA, DTT, EDO, CL |
| 2 | 76 | 0.39 | 0.79 | 13 | empty |
| 3 | 56 | 0.28 | 0.74 | 16 | empty |
Interfaces
5 interfaces between chains.
- A–T · 696 Ų buried · 15 hydrogen bonds · protein-nucleic
- A–D · 406 Ų buried · 18 hydrogen bonds · protein-nucleic
- A–P · 403 Ų buried · 9 hydrogen bonds · protein-nucleic
- T–P · 227 Ų buried · 17 hydrogen bonds · nucleic-nucleic
- T–D · 199 Ų buried · 22 hydrogen bonds · nucleic-nucleic
Modifications
Observed in the structure: 1 covalent (additive adduct).
Compared structures
- 7KT3 · DNA Polymerase Mu, 8-oxodGTP:At Pre-Catalytic Ground State Ternary Complex, 20 mM Ca2+… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9NP87 · AlphaFold monomer V2.0 prediction for DNA-directed DNA/RNA polymerase mu (Q9NP87) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q9NP87
- Elsewhere: RCSB PDB 7KT3 · PDBe 7KT3 · UniProt Q9NP87
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