MolNFT v1 · #106883 · protein

Crystal structure of ATAD2A bromodomain complexed with H3(1-21)K14AC peptide

4TT4 · ATPase family aaa domain-containing protein 2: “Crystal structure of ATAD2A bromodomain complexed with H3(1-21)K14AC peptide”. X-ray diffraction, 2 ligands (SO4, CL), 3 pockets (best druggability 0.51). MolNFT v1 #106883 on…

PDB: 4TT4
Type: protein
Length: 265 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: ATPase family aaa domain-containing protein 2; Histone H3(1-21)K4AC
EC: 3.6.1.3
UniProt: Q6PL18
Ligands: SO4, CL
Pockets: 3 · best druggability 0.51

Structure

x-ray diffraction · 2 distinct chains · 72% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	ATPase family aaa domain-containing protein 2 (EC 3.6.1.3)	protein	130	75% helix, 0% strand	Q6PL18
P	Histone H3(1-21)K4AC	protein	5	0% helix, 0% strand	—

Ligands and binding sites

SO4 · Sulfate ion · ion · 4 copies · chains A, B
CL · Chloride ion · ion · 2 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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	121	0.51	0.80	22	empty
2	120	0.49	0.80	22	empty
3	71	0.35	0.77	19	CL

Interfaces

3 interfaces between chains.

A–B · 416 Å² buried · 2 hydrogen bonds · protein-protein
B–P · 314 Å² buried · 7 hydrogen bonds · protein-protein
A–P · 147 Å² buried · 1 hydrogen bond · protein-protein

Modifications

Observed in the structure: 1 modified (acetylation).

Compared structures

4TT4 · Crystal structure of ATAD2A bromodomain complexed with H3(1-21)K14Ac peptide · the same entry in another collection · chain A against A, TM-score 1.00
Q6PL18 · AlphaFold monomer V2.0 prediction for ATPase family aaa domain- containing protein 2… · a predicted model of the same protein · chain B against A, TM-score 0.97

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 Q6PL18
Elsewhere: RCSB PDB 4TT4 · PDBe 4TT4 · UniProt Q6PL18

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