MolNFT v1 · #160971 · protein
Crystal structure of danio rerio histone deacetylase 6 catalytic domain 2 complexed with resminostat
6PZR · HDAC6 protein: “Crystal structure of danio rerio histone deacetylase 6 catalytic domain 2 complexed with resminostat”. X-ray diffraction, 4 ligands (P7D, K, ZN), 3 pockets (best druggability 0.40). MolNFT v1 #160971 on GenesisL1: 3D…
- PDB
- 6PZR
- Type
- protein
- Length
- 715 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HDAC6 protein
- EC
- 3.5.1.98
- UniProt
- A7YT55
- Ligands
- P7D, K, ZN, IOD
- Pockets
- 3 · best druggability 0.40
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | HDAC6 protein (EC 3.5.1.98) | protein | 358 | 42% helix, 13% strand | A7YT55 |
| B | HDAC6 protein (EC 3.5.1.98) | protein | 357 | 42% helix, 14% strand | A7YT55 |
Ligands and binding sites
- P7D · Resminostat · ligand · 2 copies · chains A, B
- K · Potassium ion · metal · 4 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- IOD · Iodide ion · ion · 7 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 51 | 0.40 | 0.81 | 16 | P7D, IOD |
| 2 | 51 | 0.39 | 0.81 | 16 | P7D, IOD |
| 3 | 53 | 0.26 | 0.74 | 18 | empty |
Compared structures
- 6PZR · Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with… · the same entry in another collection · 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 A7YT55
- Elsewhere: RCSB PDB 6PZR · PDBe 6PZR · UniProt A7YT55
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