Chlorine in PDB 5w5j: Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases

All present enzymatic activity of Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases:
2.7.10.2;

The structure of Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases, PDB code: 5w5j was solved by A.Kreusch, G.Spraggon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.00 / 2.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.213, 92.264, 126.630, 90.00, 90.00, 90.00
R / Rfree (%)	21.7 / 26.8

The binding sites of Chlorine atom in the Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases (pdb code 5w5j). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases, PDB code: 5w5j:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:68.2 occ:1.00 CL15 A:9WS401 0.0 68.2 1.0 C12 A:9WS401 1.8 68.6 1.0 C17 A:9WS401 2.7 70.8 1.0 C8 A:9WS401 2.7 69.1 1.0 O A:ALA45 3.0 69.8 1.0 N7 A:9WS401 3.0 69.5 1.0 O A:ILE93 3.2 82.1 1.0 C A:ALA45 3.3 70.0 1.0 OG1 A:THR95 3.5 49.5 1.0 N A:LYS47 3.5 74.1 1.0 N A:VAL46 3.6 67.9 1.0 CA A:VAL46 3.6 68.8 1.0 N A:THR95 3.7 63.9 1.0 CG2 A:THR95 3.7 54.5 1.0 C A:VAL46 3.8 75.7 1.0 CB A:ALA45 3.8 64.0 1.0 CB A:LYS47 3.9 76.9 1.0 CB A:THR95 4.0 57.0 1.0 C19 A:9WS401 4.0 73.3 1.0 C16 A:9WS401 4.0 68.8 1.0 C3 A:9WS401 4.1 69.9 1.0 C A:ILE93 4.1 83.5 1.0 CA A:ALA45 4.2 63.5 1.0 CA A:LYS47 4.3 74.8 1.0 CA A:THR95 4.4 62.1 1.0 C A:VAL94 4.4 71.5 1.0 CA A:VAL94 4.4 73.6 1.0 C18 A:9WS401 4.5 70.9 1.0 O A:VAL46 4.5 75.1 1.0 CG1 A:VAL32 4.6 92.3 1.0 N A:VAL94 4.7 75.9 1.0 O11 A:9WS401 4.7 71.2 1.0 C1 A:9WS401 5.0 71.3 1.0 CG2 A:VAL32 5.0 92.4 1.0

Chlorine binding site 2 out of 2 in the Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:68.6 occ:1.00 CL15 B:9WS401 0.0 68.6 1.0 C12 B:9WS401 1.8 64.9 1.0 C17 B:9WS401 2.7 65.5 1.0 C8 B:9WS401 2.7 62.0 1.0 N7 B:9WS401 3.0 60.4 1.0 O B:ALA45 3.1 61.0 1.0 C B:ALA45 3.4 61.8 1.0 O B:ILE93 3.4 70.8 1.0 OG1 B:THR95 3.5 49.1 1.0 N B:LYS47 3.6 72.3 1.0 N B:VAL46 3.7 63.1 1.0 CB B:ALA45 3.8 53.2 1.0 CG2 B:THR95 3.8 51.7 1.0 CA B:VAL46 3.8 64.8 1.0 C B:VAL46 3.9 71.7 1.0 N B:THR95 3.9 58.1 1.0 CB B:LYS47 4.0 75.0 1.0 CB B:THR95 4.0 56.7 1.0 C19 B:9WS401 4.0 66.6 1.0 C16 B:9WS401 4.0 62.5 1.0 C3 B:9WS401 4.1 59.0 1.0 CA B:ALA45 4.2 52.9 1.0 C B:ILE93 4.4 71.2 1.0 CA B:LYS47 4.4 74.0 1.0 CG1 B:VAL32 4.5 78.7 1.0 CA B:THR95 4.5 57.5 1.0 C18 B:9WS401 4.5 64.2 1.0 O B:VAL46 4.6 69.8 1.0 C B:VAL94 4.6 63.2 1.0 CA B:VAL94 4.7 60.3 1.0 O11 B:9WS401 4.7 57.8 1.0 N B:VAL94 4.9 62.8 1.0 CG2 B:VAL32 4.9 78.8 1.0 C1 B:9WS401 4.9 57.5 1.0

X.He, S.Da Ros, J.Nelson, X.Zhu, T.Jiang, B.Okram, S.Jiang, P.Y.Michellys, M.Iskandar, S.Espinola, Y.Jia, B.Bursulaya, A.Kreusch, M.Y.Gao, G.Spraggon, J.Baaten, L.Clemmer, S.Meeusen, D.Huang, R.Hill, V.Nguyen-Tran, J.Fathman, B.Liu, T.Tuntland, P.Gordon, T.Hollenbeck, K.Ng, J.Shi, L.Bordone, H.Liu. Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases. Acs Med Chem Lett V. 8 1048 2017.
ISSN: ISSN 1948-5875
PubMed: 29057049
DOI: 10.1021/ACSMEDCHEMLETT.7B00258