MolNFT v1 · #113198 · protein
Crystal structure of human ATAD2 bromodomain in complex with 4-((3R, 4R)-4-3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydroquinolin-8- yl-aminopiperidin-3-yloxymethyl)-1-thiane-1,1-dione
5A83 · ATPase family aaa domain-containing protein 2: “Crystal structure of human ATAD2 bromodomain in complex with 4-((3R…”. X-ray diffraction, 2 ligands (YD3, SO4), 1 pocket (best druggability 0.49). MolNFT v1 #113198 on GenesisL1: 3D…
- PDB
- 5A83
- Type
- protein
- Length
- 130 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ATPase family aaa domain-containing protein 2
- EC
- 3.6.1.3
- UniProt
- Q14CR1
- Ligands
- YD3, SO4
- Pockets
- 1 · best druggability 0.49
Structure
x-ray diffraction · 1 distinct chain · 74% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | ATPase family aaa domain-containing protein 2 (EC 3.6.1.3) | protein | 130 | 74% helix, 0% strand | Q14CR1 |
Ligands and binding sites
- YD3 · 8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1H-quinolin-2-one · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
- EDO · 1,2-ethanediol · additive · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 132 | 0.49 | 0.79 | 21 | YD3 |
Compared structures
- 5A83 · Crystal structure of human ATAD2 bromodomain in complex with 4-((3R… · 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 Q14CR1
- Elsewhere: RCSB PDB 5A83 · PDBe 5A83 · UniProt Q14CR1
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