MolNFT v1 · #5910 · protein + DNA
Crystal structure taq muts complexed with a heteroduplex DNA at 2.2 a resolution
1EWQ · DNA (5'- D(*GP*CP*GP*AP*CP*GP*CP*TP*AP*GP*CP*GP*TP*GP*CP*GP*…: “Crystal structure taq muts complexed with a heteroduplex DNA at 2.2 a resolution”. X-ray diffraction, 1 ligand (SO4), 20 pockets (best druggability 0.76). MolNFT v1…
- PDB
- 1EWQ
- Type
- protein + DNA
- Length
- 1,553 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- DNA (5'- D(*GP*CP*GP*AP*CP*GP*CP*TP*AP*GP*CP*GP*TP*GP*CP*GP*GP*CP*TP*CP*GP*TP* C)-3')…
- UniProt
- Q56215
- Ligands
- SO4
- Pockets
- 20 · best druggability 0.76
Structure
x-ray diffraction · 4 distinct chains · 46% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| C | DNA (5'- D(*GP*CP*GP*AP*CP*GP*CP*TP*AP*GP*CP*GP*TP*GP*CP*GP*GP*CP*TP*CP*GP*TP* C)-3') | dna | 23 | — | — |
| D | DNA (5'- D(*GP*GP*AP*CP*GP*AP*GP*CP*CP*GP*CP*CP*GP*CP*TP*AP*GP*CP*GP*TP*CP*G)- 3') | dna | 22 | — | — |
| A | DNA mismatch repair protein muts | protein | 759 | 46% helix, 19% strand | Q56215 |
| B | DNA mismatch repair protein muts | protein | 749 | 46% helix, 19% strand | Q56215 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 7 copies · chains A, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1045 | 0.76 | 0.79 | 102 | SO4, EDO |
| 2 | 446 | 0.70 | 0.81 | 45 | EDO |
| 3 | 754 | 0.69 | 0.76 | 54 | empty |
| 4 | 302 | 0.62 | 0.79 | 28 | empty |
| 5 | 382 | 0.62 | 0.77 | 39 | empty |
Interfaces
6 interfaces between chains.
- A–B · 2390 Ų buried · 23 hydrogen bonds · protein-protein
- C–D · 1060 Ų buried · 103 hydrogen bonds · nucleic-nucleic
- C–A · 643 Ų buried · 11 hydrogen bonds · protein-nucleic
- D–B · 513 Ų buried · 11 hydrogen bonds · protein-nucleic
- D–A · 469 Ų buried · 6 hydrogen bonds · protein-nucleic
Modifications
Observed in the structure: 26 modified (engineered).
Compared structures
- 1EWQ · Crystal structure taq muts complexed with a heteroduplex DNA at 2.2 a resolution · the same entry in another collection · chain C against C, TM-score 1.00
- Q56215 · AlphaFold monomer V2.0 prediction for DNA mismatch repair protein muts (Q56215) · a predicted model of the same protein · 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 Q56215
- Elsewhere: RCSB PDB 1EWQ · PDBe 1EWQ · UniProt Q56215
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