Chlorine in PDB 4g3e: Crystal Structure of Murine Nf-Kappab Inducing Kinase (Nik) Bound to A 6-Alkynylindoline (CMP1)

All present enzymatic activity of Crystal Structure of Murine Nf-Kappab Inducing Kinase (Nik) Bound to A 6-Alkynylindoline (CMP1):
2.7.11.25;

The structure of Crystal Structure of Murine Nf-Kappab Inducing Kinase (Nik) Bound to A 6-Alkynylindoline (CMP1), PDB code: 4g3e was solved by S.G.Hymowitz, G.De Leon-Boenig, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.73 / 2.50
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	143.145, 143.145, 45.151, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 24

The binding sites of Chlorine atom in the Crystal Structure of Murine Nf-Kappab Inducing Kinase (Nik) Bound to A 6-Alkynylindoline (CMP1) (pdb code 4g3e). 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 A 6-Alkynylindoline (CMP1), PDB code: 4g3e:
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 A 6-Alkynylindoline (CMP1)


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 A 6-Alkynylindoline (CMP1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl703 b:51.5 occ:1.00 CL A:0WC703 0.0 51.5 1.0 C21 A:0WC703 1.8 54.1 1.0 C20 A:0WC703 2.7 50.0 1.0 C15 A:0WC703 2.8 36.0 1.0 C11 A:0WC703 3.0 29.8 1.0 N12 A:0WC703 3.2 31.6 1.0 OE1 A:GLN481 3.7 52.5 1.0 N19 A:0WC703 3.9 42.1 1.0 N16 A:0WC703 4.0 37.4 1.0 NE A:ARG410 4.0 83.2 0.5 N A:SER478 4.2 27.9 1.0 CA A:GLY477 4.2 30.1 1.0 CD2 A:LEU524 4.2 28.6 1.0 CG A:ARG410 4.3 62.5 0.5 C A:GLY477 4.3 28.8 1.0 CG A:ARG410 4.4 61.3 0.5 C10 A:0WC703 4.4 33.0 1.0 C17 A:0WC703 4.4 38.2 1.0 CD A:ARG410 4.5 66.7 0.5 CB A:ARG410 4.5 54.6 0.5 CB A:ARG410 4.5 52.0 0.5 C13 A:0WC703 4.6 29.7 1.0 O A:LEU474 4.7 40.9 1.0 CD A:ARG410 4.7 77.8 0.5 CB A:SER478 4.7 27.1 1.0 CD1 A:LEU524 4.8 31.1 1.0 CD A:GLN481 4.9 61.8 1.0 NH1 A:ARG410 4.9 87.5 0.5 CA A:SER478 4.9 26.3 1.0 CZ A:ARG410 4.9 85.6 0.5 CG A:LEU524 5.0 33.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Murine Nf-Kappab Inducing Kinase (Nik) Bound to A 6-Alkynylindoline (CMP1)


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 A 6-Alkynylindoline (CMP1) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl702 b:47.2 occ:1.00 CL B:0WC702 0.0 47.2 1.0 C21 B:0WC702 1.8 40.0 1.0 C20 B:0WC702 2.7 32.5 1.0 C15 B:0WC702 2.8 27.5 1.0 C11 B:0WC702 2.9 28.3 1.0 N12 B:0WC702 3.2 35.1 1.0 OE1 B:GLN481 3.6 46.4 1.0 CD2 B:LEU524 3.8 32.0 1.0 CG B:ARG410 3.9 66.6 1.0 N19 B:0WC702 3.9 37.4 1.0 N16 B:0WC702 4.0 38.3 1.0 N B:SER478 4.0 35.2 1.0 CA B:GLY477 4.1 36.4 1.0 C B:GLY477 4.2 39.2 1.0 C10 B:0WC702 4.3 34.1 1.0 C17 B:0WC702 4.4 35.6 1.0 CB B:SER478 4.5 40.3 1.0 C13 B:0WC702 4.6 29.5 1.0 O B:LEU474 4.7 46.5 1.0 CD1 B:LEU524 4.7 33.6 1.0 NE B:ARG410 4.7 90.5 1.0 CA B:SER478 4.7 34.7 1.0 CD B:ARG410 4.7 93.4 1.0 CG B:LEU524 4.8 33.5 1.0 CD B:GLN481 4.9 65.6 1.0 CB B:ARG410 5.0 56.0 1.0 O B:GLY477 5.0 38.1 1.0

G.De Leon-Boenig, K.K.Bowman, J.A.Feng, T.Crawford, C.Everett, Y.Franke, A.Oh, M.Stanley, S.T.Staben, M.A.Starovasnik, H.J.Wallweber, J.Wu, L.C.Wu, A.R.Johnson, S.G.Hymowitz. The Crystal Structure of the Catalytic Domain of the Nf-Kappab Inducing Kinase Reveals A Narrow But Flexible Active Site. Structure V. 20 1704 2012.
ISSN: ISSN 0969-2126
PubMed: 22921830
DOI: 10.1016/J.STR.2012.07.013