MolNFT v1 · #113357 · protein

Bivalent binding to bet bromodomains

5AD2 · Bromodomain-containing protein 4: “Bivalent binding to bet bromodomains”. X-ray diffraction, 1 ligand (ETU), 1 pocket (best druggability 0.77). MolNFT v1 #113357 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5AD2
Type: protein
Length: 254 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Bromodomain-containing protein 4
UniProt: O60885
Ligands: ETU
Pockets: 1 · best druggability 0.77

Structure

x-ray diffraction · 1 distinct chain · 54% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Bromodomain-containing protein 4	protein	127	54% helix, 0% strand	O60885

Ligands and binding sites

ETU · (3R)-4-(2-{4-[1-(3-chloro[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidinyl]phenoxy}ethyl)-1,3-dimethyl-2-piperazinone · ligand · chains A, B

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	598	0.77	0.83	58	ETU

Interfaces

1 interface between chains.

A–B · 368 Å² buried · 1 hydrogen bond · protein-protein

Compared structures

5AD2 · Bivalent binding to BET bromodomains · the same entry in another collection · chain A against A, TM-score 1.00
O60885 · AlphaFold monomer V2.0 prediction for bromodomain-containing protein 4 (O60885) · a predicted model of the same protein · chain B against A, TM-score 0.98

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 O60885
Elsewhere: RCSB PDB 5AD2 · PDBe 5AD2 · UniProt O60885

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