5O3I: Human Brd2(BD2) mutant

Human Brd2(BD2) mutant in complex with AL-tBu. Determined by X-ray diffraction at 1.2 Å resolution. Released 14 Feb 2018.

Method: X-ray diffraction
Resolution: 1.2 Å
Organism: Homo sapiens
Chains: 1
Atoms: 1,202
Mol. weight: 14.02 kDa
Ligands: DQW, 9HN
Released: 14 Feb 2018

Explore 5O3I in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

5O3I contains 10 α-helices and 0 β-strands across 1 chain. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 10 helices, 0 β-strands

Element	Residues	Length
α-helix	345-347	3
α-helix	348-360	13
α-helix	363-365	3
α-helix	366-369	4
α-helix	370-372	3
α-helix	378-381	4
α-helix	386-389	4
α-helix	396-404	9
α-helix	411-428	18
α-helix	434-450	17

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Bromodomain-containing protein 2	A	protein	114	Homo sapiens	P25440 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>5O3I_1 Bromodomain-containing protein 2 (chains A)
SMGKLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGVHDYHDIIKHPMDLSTVKR
KMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD

Ligands and cofactors

ID	Name	Formula	Copies
DQW	(2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol	C6 H14 O3	1
9HN	~{tert}-butyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1…	C27 H29 Cl N4 O3	1

Water and common crystallization additives (CL) are not listed.

Primary citation

Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Runcie, A.C., Zengerle, M., Chan, K.H. et al. Chem Sci (2018) 9:2452-2468. DOI 10.1039/c7sc02536j · PubMed

Other PDB entries of the same protein (UniProt P25440 (AlphaFold model), which also has an AlphaFold model), best resolution first:

5IG6 0.91 Å, Ultra-high resolution crystal structure of second bromodomain of BRD2 in complex with…
5IBN 0.94 Å, Ultra high resolution crystal structure of the apo- form of second bromodomain of BRD2.
6DBC 1.05 Å, Second bromodomain of Human BRD2 with a Tetrahydroquinoline analogue
6DDJ 1.05 Å, Crystal Structure of the human BRD2 BD2 bromodimain in complex with a…
4J1P 1.08 Å, X-ray crystal structure of bromodomain 2 of human brd2 in complex with rvx208 to 1.08 A…
7VRM 1.1 Å, crystal structure of BRD2-BD2 in complex with purine derivative
6I80 1.14 Å, Crystal Structure of the second bromodomain of BRD2 in complex with RT53
7VRQ 1.15 Å, crystal structure of BRD2-BD2 in complex with purine derivative
24KK 1.2 Å, Crystal structure of the second bromodomain (BD2) of human BRD2 in complex with…
5O38 1.2 Å, Human Brd2(BD2) mutant in free form
7USG 1.2 Å, BRD2-BD2 in complex with MDP5
7VS0 1.25 Å, crystal structure of BRD2-BD2 in complex with purine derivative

Browse structure collections

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