Chlorine in PDB 4gmy: JAK2 Kinase (JH1 Domain) in Complex with 2,6-Dichloro-N-{2- [(Cyclopropylcarbonyl)Amino]Pyridin-4-Yl}Benzamide

All present enzymatic activity of JAK2 Kinase (JH1 Domain) in Complex with 2,6-Dichloro-N-{2- [(Cyclopropylcarbonyl)Amino]Pyridin-4-Yl}Benzamide:
2.7.10.2;

The structure of JAK2 Kinase (JH1 Domain) in Complex with 2,6-Dichloro-N-{2- [(Cyclopropylcarbonyl)Amino]Pyridin-4-Yl}Benzamide, PDB code: 4gmy was solved by J.M.Murray, S.Shia, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.55 / 2.40
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	107.532, 69.361, 50.468, 90.00, 98.96, 90.00
R / Rfree (%)	16.4 / 23.3

The binding sites of Chlorine atom in the JAK2 Kinase (JH1 Domain) in Complex with 2,6-Dichloro-N-{2- [(Cyclopropylcarbonyl)Amino]Pyridin-4-Yl}Benzamide (pdb code 4gmy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the JAK2 Kinase (JH1 Domain) in Complex with 2,6-Dichloro-N-{2- [(Cyclopropylcarbonyl)Amino]Pyridin-4-Yl}Benzamide, PDB code: 4gmy:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the JAK2 Kinase (JH1 Domain) in Complex with 2,6-Dichloro-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 JAK2 Kinase (JH1 Domain) in Complex with 2,6-Dichloro-N-{2- [(Cyclopropylcarbonyl)Amino]Pyridin-4-Yl}Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1201 b:92.3 occ:1.00 CL1 A:0X51201 0.0 92.3 1.0 C5 A:0X51201 1.7 54.4 1.0 C6 A:0X51201 2.7 52.2 1.0 C4 A:0X51201 2.8 52.4 1.0 C8 A:0X51201 3.1 35.6 1.0 CG2 A:VAL863 3.2 13.4 1.0 N10 A:0X51201 3.3 29.5 1.0 O A:HOH1466 3.7 15.5 1.0 CB A:VAL863 3.7 11.5 1.0 CA A:GLY856 3.8 41.6 1.0 O9 A:0X51201 3.9 28.7 1.0 C1 A:0X51201 4.0 48.8 1.0 O A:HOH1385 4.0 23.6 1.0 C3 A:0X51201 4.0 46.4 1.0 O A:HOH1431 4.2 26.5 1.0 N A:GLY856 4.3 40.5 1.0 C A:GLY856 4.3 47.0 1.0 C11 A:0X51201 4.4 23.2 1.0 C2 A:0X51201 4.5 43.4 1.0 CG1 A:VAL863 4.6 5.7 1.0 O A:GLY856 4.7 37.4 1.0 N A:VAL863 4.8 15.4 1.0 CA A:VAL863 4.9 10.5 1.0 C A:LEU855 4.9 31.2 1.0 N A:LYS857 5.0 61.8 1.0

Chlorine binding site 2 out of 2 in the JAK2 Kinase (JH1 Domain) in Complex with 2,6-Dichloro-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 JAK2 Kinase (JH1 Domain) in Complex with 2,6-Dichloro-N-{2- [(Cyclopropylcarbonyl)Amino]Pyridin-4-Yl}Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1201 b:24.7 occ:1.00 CL2 A:0X51201 0.0 24.7 1.0 C3 A:0X51201 1.7 46.4 1.0 C2 A:0X51201 2.7 43.4 1.0 C4 A:0X51201 2.7 52.4 1.0 C8 A:0X51201 3.0 35.6 1.0 O9 A:0X51201 3.2 28.7 1.0 N10 A:0X51201 3.9 29.5 1.0 N A:ASP994 3.9 4.9 1.0 C1 A:0X51201 4.0 48.8 1.0 CD1 A:LEU983 4.0 25.9 1.0 C5 A:0X51201 4.0 54.4 1.0 CB A:ASP994 4.0 9.6 1.0 O A:HOH1431 4.0 26.5 1.0 CA A:ASN981 4.0 6.3 1.0 CD2 A:LEU983 4.1 5.4 1.0 CG A:LEU983 4.1 15.2 1.0 O A:ASN981 4.2 4.8 1.0 O A:ARG980 4.2 5.6 1.0 C A:ASN981 4.3 4.8 1.0 CA A:ASP994 4.3 5.8 1.0 C A:GLY993 4.5 4.8 1.0 C6 A:0X51201 4.5 52.2 1.0 CA A:GLY993 4.6 4.8 1.0 OD1 A:ASN981 4.7 10.2 1.0 O A:HOH1414 4.7 17.4 1.0 CB A:ASN981 4.7 4.8 1.0 C11 A:0X51201 4.8 23.2 1.0 O A:HOH1466 5.0 15.5 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