MolNFT v1 · #161226 · protein

Crystal structure of BH32 alkylated with the mechanistic inhibitor 2- bromoacetophenone

6Q7N: “Crystal structure of BH32 alkylated with the mechanistic inhibitor 2- bromoacetophenone”. X-ray diffraction, 1 ligand (AC0), 1 pocket (best druggability 0.79). MolNFT v1 #161226 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 6Q7N
Type: protein
Length: 230 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: BH32
UniProt: O58216
Ligands: AC0
Pockets: 1 · best druggability 0.79

Structure

x-ray diffraction · 1 distinct chain · 54% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	BH32	protein	230	54% helix, 15% strand	O58216

Ligands and binding sites

AC0 · 1-phenylethanone · ligand · chains A

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	611	0.79	0.84	57	AC0

Modifications

Observed in the structure: 1 covalent, 1 disulfide (covalent ligand, disulfide).

Compared structures

6Q7N · Crystal structure of BH32 alkylated with the mechanistic inhibitor 2-bromoacetophe · the same entry in another collection · chain A against A, TM-score 1.00

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 O58216
Elsewhere: RCSB PDB 6Q7N · PDBe 6Q7N · UniProt O58216

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