MolNFT v1 · #113197 · protein

Crystal structure of human ATAD2 bromodomain in complex with 4-(3R,4R)-4-(3-methyl-2-oxo-1,2-dihydro-1,7- naphthyridin-8-YL)AMINOPIPERIDIN-3-yloxymethyl)-1-thiane-1, 1-dione

5A82 · ATPase family aaa domain-containing protein 2: “Crystal structure of human ATAD2 bromodomain in complex with 4-(3R,4R)-4-(3-methyl-2-oxo-1,2-dihydro-1,7…”. X-ray diffraction, 2 ligands (YEJ, SO4), 1 pocket (best druggability 0.50).…

PDB: 5A82
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: YEJ, SO4
Pockets: 1 · best druggability 0.50

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

YEJ · 8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-1H-1,7-naphthyridin-2-one · ligand · chains A
SO4 · Sulfate ion · ion · 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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	147	0.50	0.79	26	EDO, YEJ

Compared structures

5A82 · Crystal structure of human ATAD2 bromodomain in complex with 4-(3R,4R)… · 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 5A82 · PDBe 5A82 · UniProt Q14CR1

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