Chlorine in PDB 4gii: TYK2 (JH1) in Complex with 2,6-Dichloro-4-Cyano-N-{2- [(Cyclopropylcarbonyl)Amino]Pyridin-4-Yl}Benzamide

All present enzymatic activity of TYK2 (JH1) in Complex with 2,6-Dichloro-4-Cyano-N-{2- [(Cyclopropylcarbonyl)Amino]Pyridin-4-Yl}Benzamide:
2.7.10.2;

The structure of TYK2 (JH1) in Complex with 2,6-Dichloro-4-Cyano-N-{2- [(Cyclopropylcarbonyl)Amino]Pyridin-4-Yl}Benzamide, PDB code: 4gii was solved by M.H.Ultsch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.10 / 2.31
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.175, 74.194, 104.887, 90.00, 90.00, 90.00
R / Rfree (%)	21.8 / 25.2

The binding sites of Chlorine atom in the TYK2 (JH1) in Complex with 2,6-Dichloro-4-Cyano-N-{2- [(Cyclopropylcarbonyl)Amino]Pyridin-4-Yl}Benzamide (pdb code 4gii). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the TYK2 (JH1) in Complex with 2,6-Dichloro-4-Cyano-N-{2- [(Cyclopropylcarbonyl)Amino]Pyridin-4-Yl}Benzamide, PDB code: 4gii:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the TYK2 (JH1) in Complex with 2,6-Dichloro-4-Cyano-N-{2- [(Cyclopropylcarbonyl)Amino]Pyridin-4-Yl}Benzamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of TYK2 (JH1) in Complex with 2,6-Dichloro-4-Cyano-N-{2- [(Cyclopropylcarbonyl)Amino]Pyridin-4-Yl}Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1201 b:56.5 occ:1.00 CL1 A:0X61201 0.0 56.5 1.0 C15 A:0X61201 1.7 52.4 1.0 C14 A:0X61201 2.7 51.6 1.0 C10 A:0X61201 2.7 49.6 1.0 C8 A:0X61201 3.1 47.0 1.0 N7 A:0X61201 3.3 45.1 1.0 N A:GLY904 3.5 51.0 1.0 CA A:GLY904 3.5 52.5 1.0 CB A:VAL911 3.5 48.9 1.0 O A:HOH1341 3.5 60.5 1.0 C A:LEU903 3.6 53.6 1.0 O A:LEU903 3.6 54.1 1.0 CG2 A:VAL911 3.7 49.9 1.0 C A:GLY904 3.7 58.0 1.0 O9 A:0X61201 3.8 45.3 1.0 C13 A:0X61201 4.0 50.7 1.0 C11 A:0X61201 4.0 49.4 1.0 CB A:LEU903 4.1 47.5 1.0 CG1 A:VAL911 4.1 48.1 1.0 O A:GLY904 4.1 56.8 1.0 N A:GLU905 4.2 56.9 1.0 C6 A:0X61201 4.3 43.6 1.0 CA A:LEU903 4.4 47.8 1.0 C12 A:0X61201 4.5 49.4 1.0 CA A:VAL911 4.7 44.8 1.0 O A:VAL911 4.8 46.6 1.0 C5 A:0X61201 4.9 43.1 1.0 N A:VAL911 5.0 46.4 1.0 C A:GLU905 5.0 63.9 1.0

Chlorine binding site 2 out of 2 in the TYK2 (JH1) in Complex with 2,6-Dichloro-4-Cyano-N-{2- [(Cyclopropylcarbonyl)Amino]Pyridin-4-Yl}Benzamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of TYK2 (JH1) in Complex with 2,6-Dichloro-4-Cyano-N-{2- [(Cyclopropylcarbonyl)Amino]Pyridin-4-Yl}Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1201 b:50.5 occ:1.00 CL2 A:0X61201 0.0 50.5 1.0 C11 A:0X61201 1.7 49.4 1.0 C12 A:0X61201 2.7 49.4 1.0 C10 A:0X61201 2.7 49.6 1.0 C8 A:0X61201 3.0 47.0 1.0 O9 A:0X61201 3.2 45.3 1.0 N A:ASP1041 3.4 45.1 1.0 CA A:GLY1040 3.5 43.7 1.0 N7 A:0X61201 3.8 45.1 1.0 C A:GLY1040 3.9 49.3 1.0 C13 A:0X61201 4.0 50.7 1.0 C15 A:0X61201 4.0 52.4 1.0 CD1 A:LEU1030 4.1 35.3 1.0 CD2 A:LEU1030 4.1 37.4 1.0 CA A:ASN1028 4.1 31.6 1.0 CB A:ASP1041 4.1 46.4 1.0 OD1 A:ASN1028 4.2 42.0 1.0 CG A:LEU1030 4.2 35.3 1.0 O A:ARG1027 4.2 34.5 1.0 CA A:ASP1041 4.4 44.6 1.0 C A:ASN1028 4.4 34.9 1.0 O A:ASN1028 4.5 34.9 1.0 C14 A:0X61201 4.5 51.6 1.0 N A:GLY1040 4.6 43.6 1.0 CB A:ASN1028 4.7 31.4 1.0 C6 A:0X61201 4.8 43.6 1.0 CG A:ASN1028 4.9 48.7 1.0 O A:GLY1040 4.9 50.5 1.0

J.Liang, A.Van Abbema, M.Balazs, K.Barrett, L.Berezhkovsky, W.Blair, C.Chang, D.Delarosa, J.Devoss, J.Driscoll, C.Eigenbrot, N.Ghilardi, P.Gibbons, J.Halladay, A.Johnson, P.B.Kohli, Y.Lai, Y.Liu, J.Lyssikatos, P.Mantik, K.Menghrajani, J.Murray, I.Peng, A.Sambrone, S.Shia, Y.Shin, J.Smith, S.Sohn, V.Tsui, M.Ultsch, L.C.Wu, Y.Xiao, W.Yang, J.Young, B.Zhang, B.Y.Zhu, S.Magnuson. Lead Optimization of A 4-Aminopyridine Benzamide Scaffold to Identify Potent, Selective, and Orally Bioavailable TYK2 Inhibitors. J.Med.Chem. V. 56 4521 2013.
ISSN: ISSN 0022-2623
PubMed: 23668484
DOI: 10.1021/JM400266T