Chlorine in PDB 4gfo: TYK2 Kinase (JH1 Domain) with 2,6-Dichloro-N-(2-Oxo-2,5- Dihydropyridin-4-Yl)Benzamide

All present enzymatic activity of TYK2 Kinase (JH1 Domain) with 2,6-Dichloro-N-(2-Oxo-2,5- Dihydropyridin-4-Yl)Benzamide:
2.7.10.2;

The structure of TYK2 Kinase (JH1 Domain) with 2,6-Dichloro-N-(2-Oxo-2,5- Dihydropyridin-4-Yl)Benzamide, PDB code: 4gfo was solved by C.Eigenbrot, M.Ultsch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.53 / 2.30
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	49.361, 49.361, 420.686, 90.00, 90.00, 120.00
R / Rfree (%)	23.4 / 28.7

The binding sites of Chlorine atom in the TYK2 Kinase (JH1 Domain) with 2,6-Dichloro-N-(2-Oxo-2,5- Dihydropyridin-4-Yl)Benzamide (pdb code 4gfo). 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 Kinase (JH1 Domain) with 2,6-Dichloro-N-(2-Oxo-2,5- Dihydropyridin-4-Yl)Benzamide, PDB code: 4gfo:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the TYK2 Kinase (JH1 Domain) with 2,6-Dichloro-N-(2-Oxo-2,5- Dihydropyridin-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 Kinase (JH1 Domain) with 2,6-Dichloro-N-(2-Oxo-2,5- Dihydropyridin-4-Yl)Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1206 b:55.3 occ:1.00 CL2 A:0X21206 0.0 55.3 1.0 C3 A:0X21206 1.8 55.3 1.0 C2 A:0X21206 2.8 53.0 1.0 C4 A:0X21206 2.8 57.0 1.0 C7 A:0X21206 3.1 58.4 1.0 O A:HOH1318 3.3 38.7 1.0 N1 A:0X21206 3.3 56.9 1.0 CD1 A:LEU1030 3.8 49.8 1.0 O A:ASN1028 3.8 38.9 1.0 O1 A:0X21206 3.8 60.6 1.0 CA A:ASN1028 3.8 34.6 1.0 CD2 A:LEU1030 3.9 51.5 1.0 O A:ARG1027 3.9 41.1 1.0 CG A:LEU1030 3.9 48.7 1.0 C A:ASN1028 4.0 39.1 1.0 N A:ASP1041 4.0 37.7 1.0 C1 A:0X21206 4.1 53.6 1.0 C5 A:0X21206 4.1 58.4 1.0 CA A:GLY1040 4.2 36.8 1.0 C8 A:0X21206 4.3 56.5 1.0 C A:GLY1040 4.4 40.0 1.0 CB A:ASP1041 4.4 39.0 1.0 OD1 A:ASN1028 4.5 39.3 1.0 C6 A:0X21206 4.6 57.0 1.0 CB A:ASN1028 4.6 28.3 1.0 C A:ARG1027 4.7 41.2 1.0 N A:ASN1028 4.7 35.7 1.0 CA A:ASP1041 4.8 37.4 1.0 N A:VAL1029 4.9 35.4 1.0 C9 A:0X21206 4.9 55.3 1.0 N A:GLY1040 4.9 34.9 1.0

Chlorine binding site 2 out of 2 in the TYK2 Kinase (JH1 Domain) with 2,6-Dichloro-N-(2-Oxo-2,5- Dihydropyridin-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 Kinase (JH1 Domain) with 2,6-Dichloro-N-(2-Oxo-2,5- Dihydropyridin-4-Yl)Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1206 b:62.7 occ:1.00 CL1 A:0X21206 0.0 62.7 1.0 C5 A:0X21206 1.8 58.4 1.0 C4 A:0X21206 2.7 57.0 1.0 C6 A:0X21206 2.8 57.0 1.0 C7 A:0X21206 3.0 58.4 1.0 O1 A:0X21206 3.1 60.6 1.0 N A:GLY904 3.3 62.4 1.0 C A:GLY904 3.4 69.2 1.0 CA A:GLY904 3.4 63.9 1.0 O A:GLY904 3.5 66.5 1.0 C A:LEU903 3.6 65.1 1.0 CB A:VAL911 3.6 57.4 1.0 CG2 A:VAL911 3.7 57.0 1.0 CB A:LEU903 3.7 58.5 1.0 N1 A:0X21206 3.8 56.9 1.0 O A:LEU903 3.9 65.5 1.0 N A:GLU905 4.0 70.0 1.0 C3 A:0X21206 4.0 55.3 1.0 C1 A:0X21206 4.1 53.6 1.0 O A:HOH1378 4.2 49.1 1.0 CA A:LEU903 4.3 60.5 1.0 O A:VAL911 4.4 58.7 1.0 CG1 A:VAL911 4.6 55.7 1.0 C2 A:0X21206 4.6 53.0 1.0 CA A:VAL911 4.6 54.8 1.0 CA A:GLU905 4.7 71.0 1.0 N A:VAL911 4.7 56.6 1.0 C8 A:0X21206 4.8 56.5 1.0 C A:VAL911 4.9 58.3 1.0

J.Liang, V.Tsui, A.Van Abbema, L.Bao, K.Barrett, M.Beresini, L.Berezhkovskiy, W.S.Blair, C.Chang, J.Driscoll, C.Eigenbrot, N.Ghilardi, P.Gibbons, J.Halladay, A.Johnson, P.B.Kohli, Y.Lai, M.Liimatta, P.Mantik, K.Menghrajani, J.Murray, A.Sambrone, Y.Xiao, S.Shia, Y.Shin, J.Smith, S.Sohn, M.Stanley, M.Ultsch, B.Zhang, L.C.Wu, S.Magnuson. Lead Identification of Novel and Selective TYK2 Inhibitors. Eur.J.Med.Chem. V. 67 175 2013.
ISSN: ISSN 0223-5234
PubMed: 23867602
DOI: 10.1016/J.EJMECH.2013.03.070