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Crystal structure of crebbp bromodomain complexed with LA36

Analyse Crystal structure of crebbp bromodomain complexed with LA36 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6SQM
Type: protein
Length: 342 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Creb-binding protein
EC: 2.3.1.48
UniProt: Q92793
Ligands: LU5
Pockets: 5 · best druggability 0.60

Structure

x-ray diffraction · 3 distinct chains · 68% 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	115	68% helix, 0% strand	Q92793
C	Creb-binding protein (EC 2.3.1.48)	protein	113	69% helix, 0% strand	Q92793

Ligands and binding sites

LU5 · ~{N}-[3-acetamido-5-[(3-methylcinnolin-5-yl) carbamoyl]phenyl]furan-2-carboxamide · ligand · 3 copies · chains A, B, C
EDO · 1,2-ethanediol · additive · 3 copies · chains B

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

Pockets

5 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	397	0.60	0.76	35	empty
2	79	0.48	0.82	18	LU5
3	102	0.47	0.80	20	LU5
4	96	0.47	0.80	20	LU5
5	95	0.37	0.75	17	empty

Interfaces

2 interfaces between chains.

B–C · 505 Å² buried · 3 hydrogen bonds · protein-protein
A–B · 416 Å² buried · 4 hydrogen bonds · protein-protein

Compared structures

6SQM · Crystal structure of CREBBP bromodomain complexed with LA36 · 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 B against A, TM-score 0.99

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 6SQM · PDBe 6SQM · UniProt Q92793

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