MolNFT v1 · #145124 · protein + DNA
MBD3 mbd in complex with methylated, non-palindromic cpg DNA: alternative interpretation of crystallographic data
6CEU · Methyl-cpg-binding domain protein 3: “MBD3 mbd in complex with methylated, non-palindromic cpg DNA: alternative interpretation of crystallographic…”. X-ray diffraction, 1 ligand (UNX), 2 pockets (best druggability 0.61). MolNFT v1…
- PDB
- 6CEU
- Type
- protein + DNA
- Length
- 189 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Methyl-cpg-binding domain protein 3; DNA (5'-D(*GP*CP*CP*AP*GP*(5CM)P*GP*TP*TP*GP*GP*C)-3'…
- UniProt
- O95983
- Ligands
- UNX
- Pockets
- 2 · best druggability 0.61
Structure
x-ray diffraction · 4 distinct chains · 11% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Methyl-cpg-binding domain protein 3 | protein | 71 | 11% helix, 32% strand | O95983 |
| B | Methyl-cpg-binding domain protein 3 | protein | 70 | 11% helix, 33% strand | O95983 |
| C, E | DNA (5'-D(*GP*CP*CP*AP*GP*(5CM)P*GP*TP*TP*GP*GP*C)-3') | dna | 12 | — | — |
| D, F | DNA (5'-D(*GP*CP*CP*AP*AP*(5CM)P*GP*CP*TP*GP*GP*C)-3') | dna | 12 | — | — |
Ligands and binding sites
- UNX · Unknown atom or ion · ion · 4 copies · chains C, D, A, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 275 | 0.61 | 0.80 | 39 | empty |
| 2 | 232 | 0.60 | 0.81 | 38 | empty |
Interfaces
7 interfaces between chains.
- C–D · 562 Ų buried · 60 hydrogen bonds · nucleic-nucleic
- E–F · 560 Ų buried · 57 hydrogen bonds · nucleic-nucleic
- A–C · 337 Ų buried · 11 hydrogen bonds · protein-nucleic
- B–E · 314 Ų buried · 10 hydrogen bonds · protein-nucleic
- A–D · 281 Ų buried · 3 hydrogen bonds · protein-nucleic
Modifications
Observed in the structure: 4 modified (nucleotide modification).
Compared structures
- 6CEU · MBD3 MBD in complex with methylated, non-palindromic CpG DNA: alternative interpretation… · the same entry in another collection · chain E against E, TM-score 1.00
- O95983 · AlphaFold monomer V2.0 prediction for methyl-cpg-binding domain protein 3 (O95983) · a predicted model of the same protein · chain B against A, TM-score 0.91
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 O95983
- Elsewhere: RCSB PDB 6CEU · PDBe 6CEU · UniProt O95983
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