Chlorine in PDB 5vnp: X-Ray Crystal Structure of Halotag Bound to the P1 Benzoxadiazole Fluorogenic Ligand

All present enzymatic activity of X-Ray Crystal Structure of Halotag Bound to the P1 Benzoxadiazole Fluorogenic Ligand:
3.8.1.5;

The structure of X-Ray Crystal Structure of Halotag Bound to the P1 Benzoxadiazole Fluorogenic Ligand, PDB code: 5vnp was solved by N.P.Dunham, A.K.Boal, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.00 / 2.23
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.272, 69.481, 88.950, 90.00, 95.82, 90.00
R / Rfree (%)	19.8 / 22.9

The binding sites of Chlorine atom in the X-Ray Crystal Structure of Halotag Bound to the P1 Benzoxadiazole Fluorogenic Ligand (pdb code 5vnp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the X-Ray Crystal Structure of Halotag Bound to the P1 Benzoxadiazole Fluorogenic Ligand, PDB code: 5vnp:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the X-Ray Crystal Structure of Halotag Bound to the P1 Benzoxadiazole Fluorogenic Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Crystal Structure of Halotag Bound to the P1 Benzoxadiazole Fluorogenic Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:18.6 occ:1.00 ND2 A:ASN40 3.2 20.7 1.0 NE1 A:TRP106 3.3 21.7 1.0 N A:PRO205 3.4 22.1 1.0 C31 A:9FM301 3.5 30.1 1.0 CA A:PRO205 3.6 22.3 1.0 CD A:PRO205 3.6 22.1 1.0 C A:PHE204 3.7 21.9 1.0 CB A:PHE204 3.8 21.2 1.0 CD1 A:TRP106 3.8 21.8 1.0 CZ A:PHE167 3.9 24.3 1.0 CB A:PRO205 3.9 22.2 1.0 CB A:ASN40 4.0 20.8 1.0 O A:PHE204 4.1 22.0 1.0 CD1 A:LEU208 4.1 23.7 1.0 CG A:ASN40 4.1 20.8 1.0 C30 A:9FM301 4.2 31.4 1.0 CE2 A:PHE167 4.3 24.5 1.0 CG A:LEU208 4.3 24.0 1.0 CG A:PRO205 4.3 22.1 1.0 CD2 A:LEU208 4.4 24.0 1.0 CA A:PHE204 4.4 21.4 1.0 CE2 A:TRP106 4.5 21.8 1.0 CE2 A:PHE148 4.6 28.6 1.0 CG A:PHE204 4.8 21.0 1.0 C32 A:9FM301 4.8 28.9 1.0 CE1 A:PHE167 4.9 24.3 1.0 C A:PRO205 5.0 22.6 1.0 C29 A:9FM301 5.0 32.4 1.0

Chlorine binding site 2 out of 2 in the X-Ray Crystal Structure of Halotag Bound to the P1 Benzoxadiazole Fluorogenic Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Crystal Structure of Halotag Bound to the P1 Benzoxadiazole Fluorogenic Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:23.5 occ:1.00 NE1 B:TRP106 3.2 22.0 1.0 N B:PRO205 3.4 24.6 1.0 ND2 B:ASN40 3.5 23.0 1.0 C31 B:9FM301 3.6 32.9 1.0 CA B:PRO205 3.6 24.6 1.0 CD B:PRO205 3.7 24.7 1.0 CD1 B:TRP106 3.8 21.9 1.0 C B:PHE204 3.8 24.6 1.0 CB B:PHE204 3.8 24.2 1.0 CD1 B:LEU208 3.9 24.6 1.0 CZ B:PHE167 3.9 26.6 1.0 CB B:PRO205 3.9 24.7 1.0 CB B:ASN40 4.1 22.8 1.0 CG B:LEU208 4.1 24.6 1.0 O B:PHE204 4.1 25.1 1.0 C30 B:9FM301 4.2 34.9 1.0 CD2 B:LEU208 4.2 24.5 1.0 CG B:ASN40 4.3 23.0 1.0 CG B:PRO205 4.3 24.8 1.0 CE2 B:PHE167 4.4 26.7 1.0 CA B:PHE204 4.4 24.4 1.0 CE2 B:TRP106 4.5 22.0 1.0 CE2 B:PHE148 4.5 31.3 1.0 C29 B:9FM301 4.8 36.5 1.0 CG B:PHE204 4.8 24.1 1.0 CE1 B:PHE167 4.8 26.5 1.0 C32 B:9FM301 4.9 31.6 1.0 OD1 B:ASP105 4.9 25.9 0.7

Y.Liu, M.Fares, N.P.Dunham, Z.Gao, K.Miao, X.Jiang, S.S.Bollinger, A.K.Boal, X.Zhang. Aghalo: A Facile Fluorogenic Sensor to Detect Drug-Induced Proteome Stress. Angew. Chem. Int. Ed. Engl. V. 56 8672 2017.
ISSN: ESSN 1521-3773
PubMed: 28557281
DOI: 10.1002/ANIE.201702417