MolNFT v1 · #72498 · protein + DNA
RB69 DNA polymerase (Y567A) ternary complex with datp opposite guanidinohydantoin
3NAE: “RB69 DNA polymerase (Y567A) ternary complex with datp opposite guanidinohydantoin”. X-ray diffraction, 2 ligands (DTP, CA), 11 pockets (best druggability 0.82). MolNFT v1 #72498 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 3NAE
- Type
- protein + DNA
- Length
- 934 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- DNA polymerase; DNA (5'-D(*TP*CP*AP*(G35) P*GP*TP*AP*AP*GP*CP*AP*GP*TP*CP*CP*GP*CP*G)-3')…
- EC
- 2.7.7.7
- UniProt
- Q38087
- Ligands
- DTP, CA
- Pockets
- 11 · best druggability 0.82
Structure
x-ray diffraction · 3 distinct chains · 44% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | DNA polymerase (EC 2.7.7.7) | protein | 903 | 44% helix, 19% strand | Q38087 |
| T | DNA (5'-D(*TP*CP*AP*(G35) P*GP*TP*AP*AP*GP*CP*AP*GP*TP*CP*CP*GP*CP*G)-3') | dna | 18 | — | — |
| P | DNA (5'-D(*GP*CP*GP*GP*AP*CP*TP*GP*CP*TP*TP*AP*(DOC))-3') | dna | 13 | — | — |
Ligands and binding sites
- DTP · 2'-deoxyadenosine 5'-triphosphate · ligand · chains A, T, P
- CA · Calcium ion · metal · 4 copies · chains A, P
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 859 | 0.82 | 0.84 | 86 | empty |
| 2 | 324 | 0.82 | 0.92 | 41 | empty |
| 3 | 415 | 0.77 | 0.86 | 51 | DTP, CA |
| 4 | 421 | 0.64 | 0.78 | 43 | empty |
| 5 | 114 | 0.57 | 0.84 | 17 | empty |
Interfaces
3 interfaces between chains.
- A–T · 1350 Ų buried · 27 hydrogen bonds · protein-nucleic
- A–P · 660 Ų buried · 15 hydrogen bonds · protein-nucleic
- T–P · 609 Ų buried · 59 hydrogen bonds · nucleic-nucleic
Modifications
Observed in the structure: 2 modified (nucleotide modification).
Compared structures
- 3NAE · RB69 DNA Polymerase (Y567A) Ternary Complex with dATP Opposite Guanidinohydantoin · 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 3NAE · PDBe 3NAE · UniProt Q38087
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