Chlorine in PDB 4xs2: IRAK4-Inhibitor Co-Structure

All present enzymatic activity of IRAK4-Inhibitor Co-Structure:
2.7.11.1;

The structure of IRAK4-Inhibitor Co-Structure, PDB code: 4xs2 was solved by T.O.Fischmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.47 / 2.73
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	143.970, 139.990, 87.620, 90.00, 125.47, 90.00
R / Rfree (%)	26.4 / 28.5

The binding sites of Chlorine atom in the IRAK4-Inhibitor Co-Structure (pdb code 4xs2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the IRAK4-Inhibitor Co-Structure, PDB code: 4xs2:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the IRAK4-Inhibitor Co-Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of IRAK4-Inhibitor Co-Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:97.9 occ:1.00 CL9 A:42P501 0.0 97.9 1.0 C05 A:42P501 1.7 98.3 1.0 N04 A:42P501 2.5 98.6 1.0 C06 A:42P501 2.9 98.2 1.0 S25 A:42P501 3.3 95.8 1.0 O A:VAL263 3.3 70.3 1.0 CB A:ALA211 3.4 0.9 1.0 N A:MET265 3.5 61.1 1.0 C10 A:42P501 3.5 97.4 1.0 CG A:MET265 3.6 64.8 1.0 C03 A:42P501 3.8 98.9 1.0 CA A:TYR264 3.9 66.0 1.0 CB A:MET265 3.9 61.6 1.0 C A:TYR264 4.1 67.4 1.0 C01 A:42P501 4.2 98.2 1.0 CD2 A:LEU318 4.2 31.5 1.0 C A:VAL263 4.2 70.9 1.0 CA A:MET265 4.3 59.5 1.0 N A:TYR264 4.5 66.9 1.0 N02 A:42P501 4.5 98.8 1.0 CB A:TYR262 4.7 70.2 1.0 CD1 A:TYR264 4.7 71.7 1.0 N08 A:42P501 4.8 99.1 1.0 CA A:ALA211 4.8 0.4 1.0 N28 A:42P501 4.8 98.8 1.0 CG A:LEU318 4.9 30.2 1.0 CB A:TYR264 5.0 67.3 1.0

Chlorine binding site 2 out of 4 in the IRAK4-Inhibitor Co-Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of IRAK4-Inhibitor Co-Structure within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:72.1 occ:1.00 CL9 B:42P501 0.0 72.1 1.0 C05 B:42P501 1.7 72.8 1.0 N04 B:42P501 2.6 72.0 1.0 C06 B:42P501 2.9 73.2 1.0 O B:VAL263 3.1 58.4 1.0 S25 B:42P501 3.3 73.9 1.0 CB B:ALA211 3.3 85.9 1.0 C10 B:42P501 3.4 74.3 1.0 N B:MET265 3.6 48.6 1.0 CA B:TYR264 3.8 52.3 1.0 CG B:MET265 3.8 53.3 1.0 C03 B:42P501 3.8 72.5 1.0 C B:VAL263 4.0 59.3 1.0 CD1 B:LEU318 4.1 35.8 1.0 C B:TYR264 4.1 53.4 1.0 C01 B:42P501 4.1 72.5 1.0 CB B:MET265 4.1 50.2 1.0 N B:TYR264 4.3 53.9 1.0 N02 B:42P501 4.4 73.3 1.0 CB B:TYR262 4.4 65.2 1.0 CA B:MET265 4.5 48.0 1.0 CG1 B:VAL246 4.6 60.9 1.0 CA B:ALA211 4.7 85.4 1.0 N28 B:42P501 4.8 77.5 1.0 N08 B:42P501 4.9 73.1 1.0 CB B:TYR264 4.9 52.8 1.0 N B:ALA211 4.9 85.6 1.0 CE B:MET192 4.9 0.5 1.0 C26 B:42P501 5.0 77.2 1.0

Chlorine binding site 3 out of 4 in the IRAK4-Inhibitor Co-Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of IRAK4-Inhibitor Co-Structure within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl501 b:0.1 occ:1.00 CL9 C:42P501 0.0 0.1 1.0 C05 C:42P501 1.7 0.0 1.0 N04 C:42P501 2.5 0.8 1.0 C06 C:42P501 2.8 0.3 1.0 S25 C:42P501 3.2 99.3 1.0 O C:VAL263 3.2 55.9 1.0 CB C:ALA211 3.3 84.8 1.0 N C:MET265 3.3 46.1 1.0 C10 C:42P501 3.4 0.6 1.0 CG C:MET265 3.7 50.8 1.0 C03 C:42P501 3.8 0.2 1.0 CA C:TYR264 3.8 50.6 1.0 CB C:MET265 3.8 47.3 1.0 C C:TYR264 4.0 51.6 1.0 C01 C:42P501 4.1 0.7 1.0 C C:VAL263 4.1 55.7 1.0 CA C:MET265 4.2 44.8 1.0 N C:TYR264 4.4 51.9 1.0 CD2 C:LEU318 4.4 30.5 1.0 N02 C:42P501 4.4 0.7 1.0 CE C:MET192 4.6 0.9 1.0 CB C:TYR262 4.7 49.7 1.0 N28 C:42P501 4.7 0.5 1.0 CA C:ALA211 4.8 84.2 1.0 N08 C:42P501 4.8 0.7 1.0 CD1 C:TYR264 4.9 55.7 1.0 O C:MET265 4.9 45.4 1.0 C26 C:42P501 5.0 99.8 1.0 CB C:TYR264 5.0 51.8 1.0

Chlorine binding site 4 out of 4 in the IRAK4-Inhibitor Co-Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of IRAK4-Inhibitor Co-Structure within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl501 b:88.8 occ:1.00 CL9 D:42P501 0.0 88.8 1.0 C05 D:42P501 1.7 87.7 1.0 N04 D:42P501 2.5 86.7 1.0 C06 D:42P501 2.9 88.3 1.0 O D:VAL263 3.2 52.2 1.0 S25 D:42P501 3.2 85.9 1.0 CB D:ALA211 3.3 75.2 1.0 C10 D:42P501 3.4 87.7 1.0 N D:MET265 3.7 46.9 1.0 CG D:MET265 3.8 51.8 1.0 C03 D:42P501 3.8 87.3 1.0 CA D:TYR264 4.0 47.6 1.0 C01 D:42P501 4.1 89.1 1.0 CB D:MET265 4.1 48.5 1.0 CD2 D:LEU318 4.1 28.4 1.0 C D:VAL263 4.2 53.1 1.0 C D:TYR264 4.2 50.8 1.0 CB D:TYR262 4.4 52.5 1.0 N02 D:42P501 4.4 89.6 1.0 N D:TYR264 4.5 48.8 1.0 CA D:MET265 4.5 46.3 1.0 CA D:ALA211 4.7 74.8 1.0 N28 D:42P501 4.8 89.3 1.0 N08 D:42P501 4.9 85.9 1.0 CG D:LEU318 4.9 29.4 1.0 C26 D:42P501 5.0 86.8 1.0

W.T.Mcelroy, W.Michael Seganish, R.Jason Herr, J.Harding, J.Yang, L.Yet, V.Komanduri, K.C.Prakash, B.Lavey, D.Tulshian, W.J.Greenlee, C.Sondey, T.O.Fischmann, X.Niu. Discovery and Hit-to-Lead Optimization of 2,6-Diaminopyrimidine Inhibitors of Interleukin-1 Receptor-Associated Kinase 4. Bioorg.Med.Chem.Lett. V. 25 1836 2015.
ISSN: ESSN 1464-3405
PubMed: 25870132
DOI: 10.1016/J.BMCL.2015.03.043