MolNFT v1 · #145044 · protein + DNA
Crystal structure MBD3 mbd domain in complex with methylated cpg DNA
6CCG · Methyl-cpg-binding domain protein 3: “Crystal structure MBD3 mbd domain in complex with methylated cpg DNA”. X-ray diffraction, 1 ligand (UNX), 3 pockets (best druggability 0.61). MolNFT v1 #145044 on GenesisL1: 3D structure…
- PDB
- 6CCG
- Type
- protein + DNA
- Length
- 191 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Methyl-cpg-binding domain protein 3; DNA
- UniProt
- O95983
- Ligands
- UNX
- Pockets
- 3 · best druggability 0.61
Structure
x-ray diffraction · 3 distinct chains · 11% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Methyl-cpg-binding domain protein 3 | protein | 72 | 11% helix, 32% strand | O95983 |
| B | Methyl-cpg-binding domain protein 3 | protein | 71 | 11% helix, 32% strand | O95983 |
| C, D, E, F | DNA | dna | 12 | — | — |
Ligands and binding sites
- UNX · Unknown atom or ion · ion · 10 copies · chains A, D, C, B, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 282 | 0.61 | 0.80 | 39 | UNX |
| 2 | 312 | 0.61 | 0.79 | 41 | UNX |
| 3 | 53 | 0.23 | 0.72 | 9 | empty |
Interfaces
7 interfaces between chains.
- E–F · 561 Ų buried · 50 hydrogen bonds · nucleic-nucleic
- C–D · 559 Ų buried · 56 hydrogen bonds · nucleic-nucleic
- B–E · 331 Ų buried · 12 hydrogen bonds · protein-nucleic
- A–C · 330 Ų buried · 9 hydrogen bonds · protein-nucleic
- A–D · 285 Ų buried · 3 hydrogen bonds · protein-nucleic
Modifications
Observed in the structure: 4 modified (nucleotide modification).
Compared structures
- 6CCG · Crystal structure MBD3 MBD domain in complex with methylated CpG DNA · the same entry in another collection · chain F against F, 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 0.90
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 6CCG · PDBe 6CCG · UniProt O95983
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