MolNFT v1 · #161230 · protein

Crystal structure of OE1.3 alkylated with the mechanistic inhibitor 2- bromoacetophenone

6Q7R: “Crystal structure of OE1.3 alkylated with the mechanistic inhibitor 2- bromoacetophenone”. X-ray diffraction, 1 ligand (AC0), 1 pocket (best druggability 0.77). MolNFT v1 #161230 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 6Q7R
Type: protein
Length: 229 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: OE1.3
UniProt: O58216
Ligands: AC0
Pockets: 1 · best druggability 0.77

Structure

x-ray diffraction · 1 distinct chain · 51% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	OE1.3	protein	229	51% helix, 15% strand	O58216

Ligands and binding sites

AC0 · 1-phenylethanone · ligand · chains A
ACT · Acetate ion · additive · chains A
PEG · Di(hydroxyethyl)ether · additive · 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	1038	0.77	0.79	76	AC0, ACT, PEG

Modifications

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

Compared structures

6Q7R · Crystal structure of OE1.3 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 6Q7R · PDBe 6Q7R · UniProt O58216

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