MolNFT v1 · #40143 · protein + DNA
Crystal structure of the adenine-specific DNA methyltransferase M.TAQI complexed with the cofactor analog aeta and a 10 bp DNA containing pyrrolo-dc at the target base partner position
2IH4 · 5'-D(*GP*TP*TP*CP*GP*AP*TP*GP*TP*C)-3': “Crystal structure of the adenine-specific DNA methyltransferase M.TAQI complexed with the cofactor analog…”. X-ray diffraction, 1 ligand (NEA), 7 pockets (best druggability 0.70). MolNFT v1…
- PDB
- 2IH4
- Type
- protein + DNA
- Length
- 826 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 5'-D(*GP*TP*TP*CP*GP*AP*TP*GP*TP*C)-3'; 5'-D(*GP*AP*CP*AP*(4PC)P*CP*GP*(6MA)P*AP*C)-3'…
- EC
- 2.1.1.72
- UniProt
- P14385
- Ligands
- NEA
- Pockets
- 7 · best druggability 0.70
Structure
x-ray diffraction · 3 distinct chains · 30% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B, E | 5'-D(*GP*TP*TP*CP*GP*AP*TP*GP*TP*C)-3' | dna | 10 | — | — |
| C, F | 5'-D(*GP*AP*CP*AP*(4PC)P*CP*GP*(6MA)P*AP*C)-3' | dna | 10 | — | — |
| A, D | Modification methylase taqi (EC 2.1.1.72) | protein | 393 | 30% helix, 27% strand | P14385 |
Ligands and binding sites
- NEA · 5'-deoxy-5'-[2-(amino)ethylthio]adenosine · ligand · 2 copies · chains B, A, E, D
- GOL · Glycerol · additive · 2 copies · chains A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 774 | 0.70 | 0.76 | 86 | NEA, GOL |
| 2 | 260 | 0.61 | 0.80 | 33 | empty |
| 3 | 190 | 0.52 | 0.77 | 33 | NEA, GOL |
| 4 | 72 | 0.49 | 0.84 | 21 | empty |
| 5 | 80 | 0.36 | 0.76 | 12 | empty |
Interfaces
7 interfaces between chains.
- E–D · 1076 Ų buried · 19 hydrogen bonds · protein-nucleic
- B–A · 1042 Ų buried · 21 hydrogen bonds · protein-nucleic
- F–D · 973 Ų buried · 17 hydrogen bonds · protein-nucleic
- C–A · 969 Ų buried · 16 hydrogen bonds · protein-nucleic
- E–F · 498 Ų buried · 43 hydrogen bonds · nucleic-nucleic
Modifications
Observed in the structure: 4 modified (nucleotide modification).
Compared structures
- 2IH4 · Crystal structure of the adenine-specific DNA methyltransferase M.TaqI complexed with the… · the same entry in another collection · chain E against E, TM-score 1.00
- P14385 · AlphaFold monomer V2.0 prediction for modification methylase taqi (P14385) · 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 P14385
- Elsewhere: RCSB PDB 2IH4 · PDBe 2IH4 · UniProt P14385
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