MolNFT v1 · #104567 · protein + DNA
Crystal structure of kryptonite in complex with mchh DNA, H3(1-15) peptide and sah
4QEO · Histone-lysine N-methyltransferase, H3 lysine-9 specific…: “Crystal structure of kryptonite in complex with mchh DNA, H3(1-15) peptide and sah”. X-ray diffraction, 2 ligands (SAH, ZN), 10 pockets (best druggability 0.68). MolNFT v1…
- PDB
- 4QEO
- Type
- protein + DNA
- Length
- 503 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Histone-lysine N-methyltransferase, H3 lysine-9 specific SUVH4; DNA…
- EC
- 2.1.1.43
- UniProt
- Q8GZB6, Q92133
- Ligands
- SAH, ZN
- Pockets
- 10 · best druggability 0.68
Structure
x-ray diffraction · 4 distinct chains · 15% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Histone-lysine N-methyltransferase, H3 lysine-9 specific SUVH4 (EC 2.1.1.43) | protein | 472 | 16% helix, 28% strand | Q8GZB6 |
| C | DNA 5'-GGTACT(5CM)ATCAGTAT-3' | dna | 11 | — | — |
| D | DNA 5'-actgatgagtaccat-3' | dna | 13 | — | — |
| P | Histone H3 | protein | 7 | 0% helix, 0% strand | Q92133 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 403 | 0.68 | 0.81 | 48 | empty |
| 2 | 393 | 0.64 | 0.79 | 33 | empty |
| 3 | 214 | 0.60 | 0.81 | 44 | empty |
| 4 | 232 | 0.58 | 0.79 | 31 | SAH |
| 5 | 143 | 0.55 | 0.82 | 27 | empty |
Interfaces
4 interfaces between chains.
- A–C · 849 Ų buried · 21 hydrogen bonds · protein-nucleic
- A–D · 637 Ų buried · 5 hydrogen bonds · protein-nucleic
- A–P · 540 Ų buried · 6 hydrogen bonds · protein-protein
- C–D · 511 Ų buried · 34 hydrogen bonds · nucleic-nucleic
Modifications
Observed in the structure: 1 modified (nucleotide modification).
Compared structures
- 4QEO · crystal structure of KRYPTONITE in complex with mCHH DNA, H3(1-15) peptide and SAH · the same entry in another collection · chain A against A, TM-score 1.00
- Q8GZB6 · AlphaFold monomer V2.0 prediction for histone-lysine N-methyltransferase, H3 lysine-9… · 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 Q8GZB6
- Every structure of UniProt Q92133
- Elsewhere: RCSB PDB 4QEO · PDBe 4QEO · UniProt Q8GZB6 · UniProt Q92133
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