Chlorine in PDB 6rn6: 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: 6rn6 was solved by H.Kack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.87 / 2.40
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	84.591, 84.591, 223.385, 90.00, 90.00, 120.00
R / Rfree (%)	17.4 / 22.1

The binding sites of Chlorine atom in the DPP1 in Complex with Inhibitor (pdb code 6rn6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the DPP1 in Complex with Inhibitor, PDB code: 6rn6:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 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:37.4 occ:1.00 OH B:TYR323 3.2 34.9 1.0 O C:HOH609 3.4 39.5 1.0 N B:TYR280 3.4 34.3 1.0 CB B:PHE278 3.6 36.8 1.0 CB B:TYR280 3.6 32.5 1.0 CE1 B:TYR323 3.6 34.6 1.0 CG2 C:VAL431 3.6 32.2 1.0 O C:HOH627 3.6 55.2 1.0 CD B:PRO279 3.7 34.2 1.0 N B:PRO279 3.8 35.7 1.0 CZ B:TYR323 3.8 36.1 1.0 CD2 B:PHE278 4.0 42.7 1.0 CD1 C:ILE429 4.0 32.5 1.0 CG1 C:ILE429 4.0 35.0 1.0 C B:PHE278 4.1 38.0 1.0 CA B:TYR280 4.1 32.9 1.0 CA B:PHE278 4.2 35.4 1.0 CG B:PHE278 4.2 38.6 1.0 C B:PRO279 4.4 38.3 1.0 CA B:PRO279 4.4 35.4 1.0 CB B:PRO279 4.4 36.0 1.0 CG B:PRO279 4.6 38.4 1.0 O B:PHE278 4.8 36.5 1.0 CD1 B:TYR323 4.8 32.2 1.0 CG B:TYR280 4.9 31.6 1.0 O C:ILE429 4.9 35.9 1.0 CB C:VAL431 4.9 32.2 1.0

Chlorine binding site 2 out of 5 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 2 of DPP1 in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:69.5 occ:1.00 NE B:ARG226 3.8 50.7 1.0 CB B:ARG226 3.8 46.0 1.0 CA B:ARG226 4.0 45.3 1.0 N B:ASN227 4.0 46.0 1.0 CG B:ARG226 4.2 46.0 1.0 NH1 B:ARG226 4.3 45.2 1.0 CZ B:ARG226 4.5 60.4 1.0 C B:ARG226 4.5 47.7 1.0 CD B:ARG226 4.6 44.6 1.0 O B:ASN227 4.9 51.8 1.0

Chlorine binding site 3 out of 5 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 3 of DPP1 in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl404 b:83.9 occ:1.00 N B:THR209 3.9 56.6 1.0 CA B:PRO208 4.0 51.0 1.0 CG2 B:THR209 4.1 65.7 1.0 CB B:PRO208 4.2 52.2 1.0 C B:PRO208 4.5 56.2 1.0 CB B:THR209 4.6 62.6 1.0 CA B:THR209 4.9 56.4 1.0 CE1 B:HIS206 4.9 75.7 1.0

Chlorine binding site 4 out of 5 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 4 of DPP1 in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl501 b:76.6 occ:1.00 O D:HOH233 2.8 54.2 1.0 N C:LEU439 3.2 48.7 1.0 OH D:TYR75 3.8 43.8 1.0 CA C:LYS438 3.8 44.9 1.0 CB C:LEU439 3.9 51.4 1.0 C C:LYS438 3.9 50.4 1.0 CB C:LYS438 4.1 45.6 1.0 CA C:LEU439 4.1 51.6 1.0 CE1 B:PHE314 4.2 54.5 1.0 CZ B:PHE314 4.2 53.6 1.0 CG C:LEU439 4.3 56.2 1.0 CZ D:TYR75 4.5 42.8 1.0 CG C:LYS438 4.5 53.1 1.0 CE1 D:TYR75 4.6 36.8 1.0 CD1 C:LEU439 4.8 56.1 1.0 N D:GLY23 4.8 75.0 1.0

Chlorine binding site 5 out of 5 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 5 of DPP1 in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl402 b:44.0 occ:1.00 O F:HOH507 3.0 53.1 1.0 N E:TYR280 3.3 38.5 1.0 OH E:TYR323 3.5 39.1 1.0 CD E:PRO279 3.6 36.9 1.0 CB E:PHE278 3.6 43.0 1.0 CB E:TYR280 3.7 35.0 1.0 CD2 E:PHE278 3.7 46.1 1.0 N E:PRO279 3.7 36.9 1.0 CG2 F:VAL431 3.7 41.5 1.0 CE1 E:TYR323 3.7 31.6 1.0 CD1 F:ILE429 3.8 36.9 1.0 C E:PHE278 4.0 42.0 1.0 CZ E:TYR323 4.1 35.0 1.0 CA E:TYR280 4.1 37.1 1.0 CG1 F:ILE429 4.1 41.5 1.0 CA E:PHE278 4.1 41.4 1.0 CG E:PHE278 4.1 44.7 1.0 C E:PRO279 4.3 42.1 1.0 CA E:PRO279 4.3 36.5 1.0 CB E:PRO279 4.3 38.0 1.0 CG E:PRO279 4.4 41.7 1.0 O E:PHE278 4.7 41.8 1.0 CE2 E:PHE278 4.8 49.7 1.0 CD1 E:TYR323 4.9 31.7 1.0 CB F:VAL431 5.0 42.3 1.0 O F:ILE429 5.0 40.5 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