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

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

The structure of Human DPP1 in Complex with 4-Amino-N-((1S)-1-Cyano-2-(4-(4- Cyanophenyl)Phenyl)Ethyl)Tetrahydropyran-4-Carboxamide, PDB code: 4cde 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)	20.00 / 2.40
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	84.350, 84.350, 224.940, 90.00, 90.00, 120.00
R / Rfree (%)	19.359 / 24.174

The binding sites of Chlorine atom in the Human DPP1 in Complex with 4-Amino-N-((1S)-1-Cyano-2-(4-(4- Cyanophenyl)Phenyl)Ethyl)Tetrahydropyran-4-Carboxamide (pdb code 4cde). 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 4-Amino-N-((1S)-1-Cyano-2-(4-(4- Cyanophenyl)Phenyl)Ethyl)Tetrahydropyran-4-Carboxamide, PDB code: 4cde:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human DPP1 in Complex with 4-Amino-N-((1S)-1-Cyano-2-(4-(4- Cyanophenyl)Phenyl)Ethyl)Tetrahydropyran-4-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 4-Amino-N-((1S)-1-Cyano-2-(4-(4- Cyanophenyl)Phenyl)Ethyl)Tetrahydropyran-4-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1369 b:48.5 occ:1.00 OH B:TYR323 3.0 45.0 1.0 N B:TYR280 3.2 40.0 1.0 CB B:TYR280 3.5 39.7 1.0 CE1 B:TYR323 3.5 40.0 1.0 CB B:PHE278 3.6 46.6 1.0 CG2 C:VAL431 3.6 43.5 1.0 CZ B:TYR323 3.6 40.5 1.0 N B:PRO279 3.7 44.9 1.0 CD B:PRO279 3.8 44.1 1.0 CA B:TYR280 4.0 40.0 1.0 C B:PHE278 4.0 47.6 1.0 CD2 B:PHE278 4.0 49.8 1.0 CA B:PHE278 4.2 48.1 1.0 CD1 C:ILE429 4.2 50.1 1.0 C B:PRO279 4.2 42.3 1.0 CG1 C:ILE429 4.3 46.9 1.0 CG B:PHE278 4.3 49.6 1.0 CA B:PRO279 4.4 44.1 1.0 CB B:PRO279 4.5 44.8 1.0 CG B:PRO279 4.5 43.9 1.0 O B:PHE278 4.7 49.5 1.0 CD1 B:TYR323 4.8 39.6 1.0 CB C:VAL431 4.8 42.2 1.0 CG B:TYR280 4.8 37.1 1.0 CE2 B:TYR323 4.9 39.0 1.0 CG2 A:ILE63 4.9 42.2 1.0

Chlorine binding site 2 out of 2 in the Human DPP1 in Complex with 4-Amino-N-((1S)-1-Cyano-2-(4-(4- Cyanophenyl)Phenyl)Ethyl)Tetrahydropyran-4-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 4-Amino-N-((1S)-1-Cyano-2-(4-(4- Cyanophenyl)Phenyl)Ethyl)Tetrahydropyran-4-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl1369 b:58.6 occ:1.00 OH E:TYR323 3.1 48.4 1.0 N E:TYR280 3.4 50.8 1.0 CB E:TYR280 3.5 48.6 1.0 CE1 E:TYR323 3.5 45.9 1.0 CB E:PHE278 3.7 59.6 1.0 CD2 E:PHE278 3.7 62.1 1.0 CZ E:TYR323 3.7 44.7 1.0 CD E:PRO279 3.8 55.5 1.0 N E:PRO279 3.9 55.9 1.0 CG2 F:VAL431 3.9 50.9 1.0 CD1 F:ILE429 3.9 52.4 1.0 CA E:TYR280 4.1 49.7 1.0 CG1 F:ILE429 4.2 50.8 1.0 CG E:PHE278 4.2 62.9 1.0 C E:PHE278 4.2 58.2 1.0 CA E:PHE278 4.3 60.4 1.0 C E:PRO279 4.5 52.5 1.0 CB E:PRO279 4.5 52.0 1.0 CG E:PRO279 4.5 54.1 1.0 CA E:PRO279 4.5 53.2 1.0 CD1 E:TYR323 4.8 47.1 1.0 CG E:TYR280 4.8 45.1 1.0 CE2 E:PHE278 4.9 65.7 1.0 O E:PHE278 4.9 58.0 1.0 CG2 D:ILE63 4.9 53.0 1.0 O F:ILE429 5.0 49.4 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