Zinc in PDB 5li3: Crystal Structure of Hdac-Like Protein From P. Aeruginosa in Complex with A Photo-Switchable Inhibitor.

The structure of Crystal Structure of Hdac-Like Protein From P. Aeruginosa in Complex with A Photo-Switchable Inhibitor., PDB code: 5li3 was solved by A.Kraemer, F.J.Meyer-Almes, O.Yildiz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.00 / 2.40
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	82.190, 82.190, 217.030, 90.00, 90.00, 90.00
R / Rfree (%)	22.5 / 27

The structure of Crystal Structure of Hdac-Like Protein From P. Aeruginosa in Complex with A Photo-Switchable Inhibitor. also contains other interesting chemical elements:

Potassium

(K)

4 atoms

The binding sites of Zinc atom in the Crystal Structure of Hdac-Like Protein From P. Aeruginosa in Complex with A Photo-Switchable Inhibitor. (pdb code 5li3). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of Hdac-Like Protein From P. Aeruginosa in Complex with A Photo-Switchable Inhibitor., PDB code: 5li3:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Hdac-Like Protein From P. Aeruginosa in Complex with A Photo-Switchable Inhibitor.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Hdac-Like Protein From P. Aeruginosa in Complex with A Photo-Switchable Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:40.2 occ:0.70 O A:9RB404 2.0 62.9 1.0 OD2 A:ASP269 2.0 35.9 1.0 OD1 A:ASP181 2.0 32.5 1.0 O1 A:9RB404 2.0 50.2 1.0 OD2 A:ASP181 2.0 32.7 1.0 ND1 A:HIS183 2.1 31.5 1.0 CG A:ASP181 2.3 29.4 1.0 C9 A:9RB404 2.7 63.9 1.0 N3 A:9RB404 2.8 59.1 1.0 CE1 A:HIS183 3.0 31.3 1.0 CG A:ASP269 3.1 33.3 1.0 CG A:HIS183 3.2 29.4 1.0 OD1 A:ASP269 3.5 32.4 1.0 CB A:HIS183 3.6 27.9 1.0 CB A:ASP181 3.9 29.1 1.0 N A:HIS183 3.9 28.6 1.0 C8 A:9RB404 3.9 64.9 1.0 NE2 A:HIS143 4.0 33.5 1.0 NE2 A:HIS183 4.2 31.4 1.0 N A:VAL182 4.2 27.1 1.0 CD2 A:HIS183 4.3 30.5 1.0 CG1 A:VAL182 4.3 28.2 1.0 CE1 A:HIS143 4.3 32.4 1.0 CA A:GLY311 4.3 39.5 1.0 CA A:HIS183 4.4 28.3 1.0 CB A:ASP269 4.4 31.1 1.0 NE2 A:HIS144 4.5 37.0 1.0 N A:GLY311 4.7 39.4 1.0 C A:ASP181 4.7 26.6 1.0 CE2 A:TYR313 4.7 56.3 1.0 CA A:ASP181 4.7 27.2 1.0 OH A:TYR313 4.8 59.6 1.0 O A:HOH510 4.8 51.2 1.0 C A:VAL182 4.8 27.6 1.0 C7 A:9RB404 4.9 67.7 1.0 CA A:VAL182 4.9 27.6 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Hdac-Like Protein From P. Aeruginosa in Complex with A Photo-Switchable Inhibitor.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Hdac-Like Protein From P. Aeruginosa in Complex with A Photo-Switchable Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn401 b:37.8 occ:0.50 O1 B:9RB404 2.0 52.0 1.0 O B:9RB404 2.0 52.1 1.0 OD2 B:ASP269 2.0 35.3 1.0 OD1 B:ASP181 2.0 38.0 1.0 OD2 B:ASP181 2.0 39.1 1.0 ND1 B:HIS183 2.1 46.9 1.0 CG B:ASP181 2.4 37.6 1.0 C9 B:9RB404 2.8 58.6 1.0 N3 B:9RB404 2.8 56.5 1.0 CE1 B:HIS183 3.0 48.5 1.0 CG B:ASP269 3.1 33.4 1.0 CG B:HIS183 3.2 43.3 1.0 OD1 B:ASP269 3.5 30.8 1.0 CB B:HIS183 3.6 38.9 1.0 CB B:ASP181 3.9 36.7 1.0 N B:HIS183 3.9 36.6 1.0 NE2 B:HIS143 4.0 44.9 1.0 C8 B:9RB404 4.1 62.1 1.0 NE2 B:HIS183 4.2 45.7 1.0 CD2 B:HIS183 4.3 45.2 1.0 N B:VAL182 4.3 39.9 1.0 CE1 B:HIS143 4.3 45.9 1.0 CA B:GLY311 4.3 54.1 1.0 CG1 B:VAL182 4.4 36.3 1.0 CA B:HIS183 4.4 39.1 1.0 CB B:ASP269 4.4 32.8 1.0 NE2 B:HIS144 4.4 49.6 1.0 N B:GLY311 4.6 56.6 1.0 C7 B:9RB404 4.7 67.8 1.0 CE2 B:TYR313 4.7 65.7 1.0 CA B:ASP181 4.7 37.2 1.0 C B:ASP181 4.7 38.8 1.0 OH B:TYR313 4.8 72.0 1.0 C B:VAL182 4.9 37.0 1.0 O B:HOH502 5.0 38.1 1.0

C.E.Weston, A.Kramer, F.Colin, O.Yildiz, M.G.Baud, F.J.Meyer-Almes, M.J.Fuchter. Toward Photopharmacological Antimicrobial Chemotherapy Using Photoswitchable Amidohydrolase Inhibitors. Acs Infect Dis V. 3 152 2017.
ISSN: ESSN 2373-8227
PubMed: 27756124
DOI: 10.1021/ACSINFECDIS.6B00148