Chlorine in PDB 4cdd: Human DPP1 in Complex with (2S)-N-((1S)-1-Cyano-2-(4-(4- Cyanophenyl)Phenyl)Ethyl)Piperidine-2-Carboxamide

All present enzymatic activity of Human DPP1 in Complex with (2S)-N-((1S)-1-Cyano-2-(4-(4- Cyanophenyl)Phenyl)Ethyl)Piperidine-2-Carboxamide:
3.4.14.1;

The structure of Human DPP1 in Complex with (2S)-N-((1S)-1-Cyano-2-(4-(4- Cyanophenyl)Phenyl)Ethyl)Piperidine-2-Carboxamide, PDB code: 4cdd was solved by J.Debreczeni, K.Edman, M.Furber, A.Tiden, P.Gardiner, T.Mete, R.Ford, I.Millichip, L.Stein, A.Mather, E.Kinchin, C.Luckhurst, P.Cage, H.Sanghanee, J.Breed, L.Wissler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.07 / 2.35
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	84.291, 84.291, 221.114, 90.00, 90.00, 120.00
R / Rfree (%)	18.735 / 22.302

The binding sites of Chlorine atom in the Human DPP1 in Complex with (2S)-N-((1S)-1-Cyano-2-(4-(4- Cyanophenyl)Phenyl)Ethyl)Piperidine-2-Carboxamide (pdb code 4cdd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human DPP1 in Complex with (2S)-N-((1S)-1-Cyano-2-(4-(4- Cyanophenyl)Phenyl)Ethyl)Piperidine-2-Carboxamide, PDB code: 4cdd:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human DPP1 in Complex with (2S)-N-((1S)-1-Cyano-2-(4-(4- Cyanophenyl)Phenyl)Ethyl)Piperidine-2-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human DPP1 in Complex with (2S)-N-((1S)-1-Cyano-2-(4-(4- Cyanophenyl)Phenyl)Ethyl)Piperidine-2-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1370 b:43.5 occ:1.00 OH B:TYR323 3.1 39.2 1.0 O C:HOH2004 3.1 45.1 1.0 N B:TYR280 3.3 34.0 1.0 CB B:TYR280 3.6 34.4 1.0 CD B:PRO279 3.6 35.8 1.0 CE1 B:TYR323 3.6 39.5 1.0 N B:PRO279 3.7 37.0 1.0 CB B:PHE278 3.8 41.2 1.0 CZ B:TYR323 3.8 37.7 1.0 CG2 C:VAL431 3.9 38.0 1.0 CD1 C:ILE429 3.9 41.8 1.0 C B:PHE278 4.0 39.9 1.0 CD1 B:PHE278 4.1 47.4 1.0 CA B:PHE278 4.1 38.0 1.0 CA B:TYR280 4.1 34.5 1.0 CG1 C:ILE429 4.2 41.1 1.0 C B:PRO279 4.3 33.8 1.0 CA B:PRO279 4.4 35.5 1.0 CB B:PRO279 4.4 36.4 1.0 CG B:PHE278 4.4 44.2 1.0 CG B:PRO279 4.4 36.9 1.0 O B:PHE278 4.8 38.4 1.0 CD1 B:TYR323 4.9 36.8 1.0 CG B:TYR280 4.9 34.7 1.0 CG2 A:ILE63 4.9 40.9 1.0

Chlorine binding site 2 out of 2 in the Human DPP1 in Complex with (2S)-N-((1S)-1-Cyano-2-(4-(4- Cyanophenyl)Phenyl)Ethyl)Piperidine-2-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human DPP1 in Complex with (2S)-N-((1S)-1-Cyano-2-(4-(4- Cyanophenyl)Phenyl)Ethyl)Piperidine-2-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl1370 b:46.4 occ:1.00 OH E:TYR323 3.1 41.6 1.0 N E:TYR280 3.3 41.5 1.0 CB E:TYR280 3.5 40.3 1.0 CE1 E:TYR323 3.6 39.6 1.0 CD E:PRO279 3.6 43.2 1.0 N E:PRO279 3.6 42.6 1.0 CB E:PHE278 3.7 54.3 1.0 CZ E:TYR323 3.8 39.7 1.0 CG2 F:VAL431 3.8 42.5 1.0 C E:PHE278 4.0 45.9 1.0 CA E:TYR280 4.0 41.4 1.0 CD1 F:ILE429 4.0 48.9 1.0 CA E:PHE278 4.1 51.9 1.0 CD2 E:PHE278 4.1 59.5 1.0 CG1 F:ILE429 4.2 46.4 1.0 C E:PRO279 4.2 41.9 1.0 CA E:PRO279 4.3 43.0 1.0 CB E:PRO279 4.3 43.0 1.0 CG E:PRO279 4.4 43.8 1.0 CG E:PHE278 4.4 56.3 1.0 O E:PHE278 4.7 46.9 1.0 CD1 E:TYR323 4.8 39.8 1.0 CG E:TYR280 4.8 38.7 1.0

M.Furber, P.Gardiner, A.K.Tiden, A.Mete, R.Ford, I.Millichip, L.Stein, A.Mather, E.Kinchin, C.Luckhurst, S.Barber, P.Cage, H.Sanganee, R.Austin, K.Chohan, R.Beri, B.Thong, A.Wallace, V.Oreffo, R.Hutchinson, S.Harper, J.Debreczeni, J.Breed, L.Wissler, K.Edman. Cathepsin C Inhibitors: Property Optimization and Identification of A Clinical Candidate. J.Med.Chem. V. 57 2357 2014.
ISSN: ISSN 0022-2623
PubMed: 24592859
DOI: 10.1021/JM401705G