Chlorine in PDB 6th7: Structure of Porcine Pancreatic Elastase in Complex with Tutuilamide

All present enzymatic activity of Structure of Porcine Pancreatic Elastase in Complex with Tutuilamide:
3.4.21.36;

The structure of Structure of Porcine Pancreatic Elastase in Complex with Tutuilamide, PDB code: 6th7 was solved by J.Koehnke, A.Sikandar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.30 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.258, 99.114, 117.034, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 24.4

The structure of Structure of Porcine Pancreatic Elastase in Complex with Tutuilamide also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Chlorine atom in the Structure of Porcine Pancreatic Elastase in Complex with Tutuilamide (pdb code 6th7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Porcine Pancreatic Elastase in Complex with Tutuilamide, PDB code: 6th7:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Porcine Pancreatic Elastase in Complex with Tutuilamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Porcine Pancreatic Elastase in Complex with Tutuilamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:0.5 occ:1.00 CL1 A:O4Q304 0.0 0.5 1.0 C28 A:O4Q304 1.8 0.8 1.0 H281 A:O4Q304 2.4 0.8 1.0 C26 A:O4Q304 2.8 98.2 1.0 H273 A:O4Q304 2.9 0.7 1.0 C27 A:O4Q304 3.2 0.6 1.0 H272 A:O4Q304 3.2 0.7 1.0 HE3 A:TRP190 3.3 45.5 1.0 HE3 A:LYS245 3.3 51.6 1.0 HG1 A:THR193 3.3 40.6 1.0 O A:HOH480 3.4 45.5 1.0 HZ3 A:TRP190 3.6 45.2 1.0 CE3 A:TRP190 3.9 37.6 1.0 HA A:TRP190 4.0 38.2 1.0 CZ3 A:TRP190 4.1 37.4 1.0 OG1 A:THR193 4.1 33.5 1.0 H271 A:O4Q304 4.1 0.7 1.0 C25 A:O4Q304 4.2 80.0 1.0 CE A:LYS245 4.3 42.6 1.0 O A:TRP190 4.3 34.3 1.0 H251 A:O4Q304 4.3 96.4 1.0 HD2 A:LYS245 4.4 37.6 1.0 HE2 A:LYS245 4.6 51.6 1.0 HB A:THR193 4.6 31.0 1.0 HG21 A:THR193 4.7 39.3 1.0 O A:HOH569 4.7 50.7 1.0 H252 A:O4Q304 4.8 96.4 1.0 O A:TYR189 4.8 38.1 1.0 CD A:LYS245 4.8 31.0 1.0 CA A:TRP190 4.9 31.5 1.0 CB A:THR193 4.9 25.5 1.0 H A:5XU305 4.9 55.2 1.0 C24 A:O4Q304 4.9 53.2 1.0 C A:TRP190 4.9 29.2 1.0

Chlorine binding site 2 out of 2 in the Structure of Porcine Pancreatic Elastase in Complex with Tutuilamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Porcine Pancreatic Elastase in Complex with Tutuilamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl304 b:0.4 occ:1.00 CL1 B:O4Q304 0.0 0.4 1.0 C28 B:O4Q304 1.8 0.3 1.0 H281 B:O4Q304 2.4 1.0 1.0 C26 B:O4Q304 2.8 89.2 1.0 H273 B:O4Q304 2.8 0.1 1.0 HG1 B:THR193 3.1 48.6 1.0 C27 B:O4Q304 3.2 93.0 1.0 H271 B:O4Q304 3.4 0.1 1.0 HE3 B:TRP190 3.6 41.0 1.0 HZ3 B:TRP190 3.6 51.3 1.0 OG1 B:THR193 3.8 40.1 1.0 H272 B:O4Q304 4.0 0.1 1.0 CE3 B:TRP190 4.1 33.9 1.0 CZ3 B:TRP190 4.1 42.4 1.0 HE3 B:LYS245 4.2 68.3 1.0 C25 B:O4Q304 4.2 78.0 1.0 H252 B:O4Q304 4.4 94.0 1.0 O B:TRP190 4.5 36.8 1.0 HA B:TRP190 4.5 31.1 1.0 HG21 B:THR193 4.7 34.0 1.0 HB B:THR193 4.7 43.1 1.0 H251 B:O4Q304 4.8 94.0 1.0 CB B:THR193 4.8 35.6 1.0 C24 B:O4Q304 4.8 64.8 1.0 HE2 B:LYS245 5.0 68.3 1.0 CE B:LYS245 5.0 56.6 1.0

L.Keller, K.M.Canuto, C.Liu, B.M.Suzuki, J.Almaliti, A.Sikandar, C.B.Naman, E.Glukhov, D.Luo, B.M.Duggan, H.Luesch, J.Koehnke, A.J.O'donoghue, W.H.Gerwick. Tutuilamides A-C: Vinyl-Chloride-Containing Cyclodepsipeptides From Marine Cyanobacteria with Potent Elastase Inhibitory Properties. Acs Chem.Biol. 2020.
ISSN: ESSN 1554-8937
PubMed: 31935054
DOI: 10.1021/ACSCHEMBIO.9B00992