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Crystal structure of crebbp bromodomain complexed with CBP006

Analyse Crystal structure of crebbp bromodomain complexed with CBP006 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 5MQE
Type: protein
Length: 226 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Creb-binding protein
EC: 2.3.1.48
UniProt: Q92793
Ligands: PKU
Pockets: 4 · best druggability 0.47

Structure

x-ray diffraction · 2 distinct chains · 65% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Creb-binding protein (EC 2.3.1.48)	protein	114	68% helix, 0% strand	Q92793
B	Creb-binding protein (EC 2.3.1.48)	protein	112	63% helix, 0% strand	Q92793

Ligands and binding sites

PKU · 4-bromanyl-~{N}-methyl-1~{H}-pyrrole-2-carboxamide · ligand · 2 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

4 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	80	0.47	0.81	17	PKU
2	80	0.46	0.81	17	PKU
3	125	0.41	0.75	20	empty
4	122	0.38	0.74	19	empty

Interfaces

1 interface between chains.

A–B · 471 Å² buried · 6 hydrogen bonds · protein-protein

Compared structures

5MQE · Crystal structure of CREBBP bromodomain complexed with CBP006 · the same entry in another collection · chain A against A, TM-score 1.00
Q92793 · AlphaFold monomer V2.0 prediction for creb-binding protein (Q92793) · a predicted model of the same protein · chain A 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 Q92793
Elsewhere: RCSB PDB 5MQE · PDBe 5MQE · UniProt Q92793

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