5I86: Bromodomain of human CREBBP

Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02778174. Determined by X-ray diffraction at 1.05 Å resolution. Released 20 Apr 2016.

Method: X-ray diffraction
Resolution: 1.05 Å
Organism: Homo sapiens
Chains: 2
Atoms: 2,474
Mol. weight: 28.78 kDa
Ligands: 69A, SCN
Released: 20 Apr 2016

Explore 5I86 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

5I86 contains 14 α-helices and 0 β-strands across 2 chains. 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.

Chains A and B: 7 helices, 0 β-strands

Element	Residues	Length
α-helix	1087-1102	16
α-helix	1109-1111	3
α-helix	1117-1120	4
α-helix	1125-1128	4
α-helix	1135-1143	9
α-helix	1150-1167	18
α-helix	1173-1195	23

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
CREB-binding protein	A, B	protein	118	Homo sapiens	Q92793 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>5I86_1 CREB-binding protein (chains A, B)
GSKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIK
RKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG

Ligands and cofactors

ID	Name	Formula	Copies
69A	(4R)-N-benzyl-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-6-carboxa…	C18 H19 N3 O2	2
SCN	Thiocyanate ion	C N S	1

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

Primary citation

Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Taylor, A.M., Cote, A., Hewitt, M.C. et al. ACS Med Chem Lett (2016) 7:531-536. DOI 10.1021/acsmedchemlett.6b00075 · PubMed

Other PDB entries of the same protein (UniProt Q92793 (AlphaFold model), which also has an AlphaFold model), best resolution first:

5J0D 1.05 Å, Crystal structure of the bromodomain of human CREBBP in complex with a benzoxazepine…
5I89 1.07 Å, Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone…
5KTW 1.09 Å, CREBBP bromodomain in complex with Cpd 44 (3-((5-acetyl-1-(cyclopropylmethyl)-4,5,6,7-tet…
4NYX 1.1 Å, Crystal Structure of the Bromodomain of human CREBBP in complex with a…
5EP7 1.2 Å, Crystal structure of the bromodomain of human CREBBP in complex with UN32
4NR7 1.2 Å, Crystal structure of the bromodomain of human CREBBP in complex with an…
6YIL 1.22 Å, Crystal structure of the CREBBP bromodomain in complex with a tetrahydroquinoxaline ligand
5MMG 1.23 Å, Crystal structure of CREBBP bromodomain complexed with UT07C
5MPN 1.23 Å, Crystal structure of CREBBP bromodomain complexed with FA26
6YIM 1.23 Å, Crystal structure of the CREBBP bromodomain in complex with a benzo-diazepine ligand
7WX2 1.24 Å, CBP-BrD complexed with NEO2734
5OWK 1.25 Å, Crystal structure of CREBBP bromodomain complexed with DSPB2A002

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