Chlorine in PDB 5t8q: Crystal Structure of Murine Nf-Kappab Inducing Kinase (Nik) Bound to Aryl Pyrrole Fragment 17

All present enzymatic activity of Crystal Structure of Murine Nf-Kappab Inducing Kinase (Nik) Bound to Aryl Pyrrole Fragment 17:
2.7.11.25;

The structure of Crystal Structure of Murine Nf-Kappab Inducing Kinase (Nik) Bound to Aryl Pyrrole Fragment 17, PDB code: 5t8q was solved by M.A.Smith, P.A.Mcewan, S.G.Hymowitz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.79 / 2.63
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	143.969, 143.969, 46.455, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 25

The binding sites of Chlorine atom in the Crystal Structure of Murine Nf-Kappab Inducing Kinase (Nik) Bound to Aryl Pyrrole Fragment 17 (pdb code 5t8q). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Murine Nf-Kappab Inducing Kinase (Nik) Bound to Aryl Pyrrole Fragment 17, PDB code: 5t8q:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Murine Nf-Kappab Inducing Kinase (Nik) Bound to Aryl Pyrrole Fragment 17


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Murine Nf-Kappab Inducing Kinase (Nik) Bound to Aryl Pyrrole Fragment 17 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl706 b:59.9 occ:1.00 CL A:76Y706 0.0 59.9 1.0 C12 A:76Y706 1.8 50.4 1.0 C11 A:76Y706 2.8 48.2 1.0 C7 A:76Y706 2.8 49.4 1.0 C6 A:76Y706 3.1 48.1 1.0 O A:LEU474 3.5 51.1 1.0 NE A:ARG410 3.6 74.8 1.0 CZ A:ARG410 3.9 76.5 1.0 CA A:GLY477 4.0 44.3 1.0 C10 A:76Y706 4.0 46.9 1.0 O A:GLU475 4.0 51.9 1.0 NH2 A:ARG410 4.1 80.2 1.0 C8 A:76Y706 4.1 46.4 1.0 N A:GLY477 4.1 45.0 1.0 CA A:GLU475 4.1 55.9 1.0 CD A:ARG410 4.2 71.3 1.0 CD1 A:LEU473 4.3 51.2 1.0 C A:GLU475 4.3 52.6 1.0 C A:LEU474 4.3 51.1 1.0 NH1 A:ARG410 4.6 74.4 1.0 C9 A:76Y706 4.6 46.9 1.0 N2 A:76Y706 4.6 46.8 1.0 N A:GLU475 4.7 54.2 1.0 O A:76Y706 4.7 45.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Murine Nf-Kappab Inducing Kinase (Nik) Bound to Aryl Pyrrole Fragment 17


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Murine Nf-Kappab Inducing Kinase (Nik) Bound to Aryl Pyrrole Fragment 17 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl707 b:64.5 occ:1.00 CL B:76Y707 0.0 64.5 1.0 C12 B:76Y707 1.8 57.1 1.0 C11 B:76Y707 2.8 56.9 1.0 C7 B:76Y707 2.8 54.0 1.0 C6 B:76Y707 3.1 50.1 1.0 O B:LEU474 3.3 52.5 1.0 O B:GLU475 3.5 62.2 1.0 CA B:GLY477 3.8 50.8 1.0 NE B:ARG410 3.9 76.0 1.0 C B:GLU475 4.0 61.7 1.0 N B:GLY477 4.0 53.2 1.0 C10 B:76Y707 4.1 56.3 1.0 CA B:GLU475 4.1 61.4 1.0 C8 B:76Y707 4.1 53.7 1.0 CD1 B:LEU473 4.1 50.1 1.0 CZ B:ARG410 4.2 77.0 1.0 CD B:ARG410 4.2 71.4 1.0 C B:LEU474 4.3 53.0 1.0 NH1 B:ARG410 4.5 80.3 1.0 N2 B:76Y707 4.6 48.0 1.0 C9 B:76Y707 4.6 55.4 1.0 N B:GLU475 4.6 58.2 1.0 NH2 B:ARG410 4.7 73.5 1.0 O B:76Y707 4.7 45.2 1.0 OE1 B:GLU475 4.9 74.8 1.0 C B:GLY476 4.9 57.7 1.0 N B:GLY476 5.0 60.2 1.0

G.M.Castanedo, N.Blaquiere, M.Beresini, B.Bravo, H.Brightbill, J.Chen, H.F.Cui, C.Eigenbrot, C.Everett, J.Feng, R.Godemann, E.Gogol, S.Hymowitz, A.Johnson, N.Kayagaki, P.B.Kohli, K.Knuppel, J.Kraemer, S.Kruger, P.Loke, P.Mcewan, C.Montalbetti, D.A.Roberts, M.Smith, S.Steinbacher, S.Sujatha-Bhaskar, R.Takahashi, X.Wang, L.C.Wu, Y.Zhang, S.T.Staben. Structure-Based Design of Tricyclic Nf-Kappa B Inducing Kinase (Nik) Inhibitors That Have High Selectivity Over Phosphoinositide-3-Kinase (PI3K). J. Med. Chem. V. 60 627 2017.
ISSN: ISSN 1520-4804
PubMed: 28005357
DOI: 10.1021/ACS.JMEDCHEM.6B01363