Chlorine in PDB 5wo4: JAK1 Complexed with Compound 28

All present enzymatic activity of JAK1 Complexed with Compound 28:
2.7.10.2;

The structure of JAK1 Complexed with Compound 28, PDB code: 5wo4 was solved by C.A.Lesburg, S.B.Patel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.94 / 1.84
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.570, 173.360, 44.650, 90.00, 93.94, 90.00
R / Rfree (%)	18.7 / 21.1

The binding sites of Chlorine atom in the JAK1 Complexed with Compound 28 (pdb code 5wo4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the JAK1 Complexed with Compound 28, PDB code: 5wo4:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the JAK1 Complexed with Compound 28


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of JAK1 Complexed with Compound 28 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2001 b:38.2 occ:1.00 CL A:B7V2001 0.0 38.2 1.0 C14 A:B7V2001 1.7 27.7 1.0 C15 A:B7V2001 2.7 24.2 1.0 C12 A:B7V2001 2.7 23.2 1.0 O2 A:B7V2001 2.9 26.6 1.0 O A:HOH2288 3.6 45.4 1.0 CG A:GLU966 3.8 39.8 1.0 C16 A:B7V2001 4.0 22.1 1.0 O A:HOH2282 4.0 42.3 1.0 C11 A:B7V2001 4.0 19.4 1.0 NH1 A:ARG879 4.0 54.0 1.0 NH2 A:ARG879 4.3 47.0 1.0 C13 A:B7V2001 4.3 27.1 1.0 C10 A:B7V2001 4.5 22.6 1.0 CB A:GLU966 4.5 27.6 1.0 CD A:GLU966 4.5 56.0 1.0 CZ A:ARG879 4.6 62.5 1.0 CA A:GLY962 4.7 20.7 1.0 OE1 A:GLU966 4.9 39.9 1.0 O A:PRO960 5.0 28.6 1.0

Chlorine binding site 2 out of 2 in the JAK1 Complexed with Compound 28


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of JAK1 Complexed with Compound 28 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2001 b:31.4 occ:1.00 CL B:B7V2001 0.0 31.4 1.0 C14 B:B7V2001 1.7 23.3 1.0 C15 B:B7V2001 2.7 21.9 1.0 C12 B:B7V2001 2.7 19.7 1.0 O2 B:B7V2001 2.9 21.2 1.0 O B:HOH2102 3.6 60.2 1.0 CG B:GLU966 3.8 25.7 1.0 C16 B:B7V2001 4.0 18.7 1.0 C11 B:B7V2001 4.0 15.8 1.0 O B:HOH2249 4.1 56.1 1.0 O B:HOH2290 4.1 37.9 1.0 NH1 B:ARG879 4.2 43.3 1.0 C13 B:B7V2001 4.3 23.0 1.0 O B:HOH2165 4.4 54.0 1.0 CD B:GLU966 4.5 28.5 1.0 CB B:GLU966 4.5 21.6 1.0 C10 B:B7V2001 4.5 15.6 1.0 NH2 B:ARG879 4.5 39.4 1.0 CA B:GLY962 4.7 15.5 1.0 OE2 B:GLU966 4.7 24.4 1.0 CZ B:ARG879 4.9 59.9 1.0 O B:HOH2162 4.9 26.8 1.0

T.Siu, J.Brubaker, P.Fuller, L.Torres, H.Zeng, J.Close, D.M.Mampreian, F.Shi, D.Liu, X.Fradera, K.Johnson, N.Bays, E.Kadic, F.He, P.Goldenblatt, L.Shaffer, S.B.Patel, C.A.Lesburg, C.Alpert, L.Dorosh, S.V.Deshmukh, H.Yu, J.Klappenbach, F.Elwood, C.J.Dinsmore, R.Fernandez, L.Moy, J.R.Young. The Discovery of 3-((4-Chloro-3-Methoxyphenyl)Amino)-1-((3R,4S) -4-Cyanotetrahydro-2H-Pyran-3-Yl)-1H-Pyrazole-4-Carboxamide, A Highly Ligand Efficient and Efficacious Janus Kinase 1 Selective Inhibitor with Favorable Pharmacokinetic Properties. J. Med. Chem. V. 60 9676 2017.
ISSN: ISSN 1520-4804
PubMed: 29156136
DOI: 10.1021/ACS.JMEDCHEM.7B01135