Chlorine in PDB 6rne: DPP1 in Complex with Inhibitor

All present enzymatic activity of DPP1 in Complex with Inhibitor:
3.4.14.1;

The structure of DPP1 in Complex with Inhibitor, PDB code: 6rne was solved by H.Kack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.28 / 1.65
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	87.542, 87.740, 114.551, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 20.3

The structure of DPP1 in Complex with Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the DPP1 in Complex with Inhibitor (pdb code 6rne). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the DPP1 in Complex with Inhibitor, PDB code: 6rne:

Chlorine binding site 1 out of 1 in the DPP1 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of DPP1 in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:20.8 occ:1.00 O C:HOH628 3.1 17.8 1.0 O B:HOH610 3.2 25.2 1.0 N B:TYR280 3.3 8.9 1.0 OH B:TYR323 3.4 13.8 1.0 CB B:TYR280 3.5 9.2 1.0 CB B:PHE278 3.6 10.8 1.0 CD B:PRO279 3.6 10.7 1.0 CG2 C:VAL431 3.7 15.1 1.0 N B:PRO279 3.7 9.5 1.0 CE1 B:TYR323 3.7 12.6 1.0 CD2 B:PHE278 3.9 16.4 1.0 CA B:TYR280 4.0 8.6 1.0 CZ B:TYR323 4.0 12.9 1.0 CD1 C:ILE429 4.0 16.7 1.0 C B:PHE278 4.0 10.6 1.0 CA B:PHE278 4.1 9.1 1.0 CG B:PHE278 4.2 13.4 1.0 C B:PRO279 4.2 11.0 1.0 CG1 C:ILE429 4.3 13.2 1.0 CA B:PRO279 4.3 10.3 1.0 CB B:PRO279 4.5 12.1 1.0 CG B:PRO279 4.6 14.7 1.0 O B:PHE278 4.7 10.5 1.0 CB C:VAL431 4.8 13.9 1.0 CD1 B:TYR323 4.9 10.7 1.0 CG B:TYR280 4.9 8.8 1.0 O C:ILE429 5.0 12.0 1.0

H.Kack, K.Doyle, S.J.Hughes, M.S.Bodnarchuk, H.Lonn, A.Van De Poel, N.Palmer. DPP1 Inhibitors: Exploring the Role of Water in the S2 Pocket of DPP1 with Substituted Pyrrolidines. Acs Med.Chem.Lett. V. 10 1222 2019.
ISSN: ISSN 1948-5875
PubMed: 31413809
DOI: 10.1021/ACSMEDCHEMLETT.9B00261