Chlorine in PDB 5jsg: Crystal Structure of SPINDLIN1 Bound to Compound EML405

The structure of Crystal Structure of SPINDLIN1 Bound to Compound EML405, PDB code: 5jsg was solved by X.Su, H.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.79 / 2.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	43.060, 123.908, 49.779, 90.00, 92.30, 90.00
R / Rfree (%)	18.6 / 24.5

The structure of Crystal Structure of SPINDLIN1 Bound to Compound EML405 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of SPINDLIN1 Bound to Compound EML405 (pdb code 5jsg). 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 SPINDLIN1 Bound to Compound EML405, PDB code: 5jsg:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of SPINDLIN1 Bound to Compound EML405


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 SPINDLIN1 Bound to Compound EML405 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:35.7 occ:1.00 O B:HOH414 3.0 24.8 1.0 O A:HOH428 3.1 32.4 1.0 N A:ARG152 3.2 30.6 1.0 CD A:LYS172 3.5 45.9 1.0 CE A:LYS172 3.5 44.1 1.0 O A:HOH421 3.7 25.1 1.0 NZ A:LYS172 3.8 40.8 1.0 CA A:TRP151 3.9 25.4 1.0 CB A:ARG152 3.9 35.0 1.0 CG A:LYS172 3.9 33.1 1.0 CG A:ARG152 4.1 44.5 1.0 C A:TRP151 4.1 25.9 1.0 O A:GLU150 4.1 36.7 1.0 CA A:ARG152 4.2 25.8 1.0 O B:HOH440 4.2 26.0 1.0 OE1 B:GLU138 4.4 41.5 1.0 CB A:LYS172 4.6 38.2 1.0 CB A:TRP151 4.7 27.2 1.0 NH2 B:ARG152 4.7 60.9 1.0 MG A:MG302 4.7 30.1 1.0 O A:ARG152 4.7 30.1 1.0 CE3 A:TRP151 4.8 36.6 1.0 N A:TRP151 4.9 28.5 1.0 CD A:ARG152 4.9 57.1 1.0 C A:GLU150 4.9 32.2 1.0 C A:ARG152 5.0 28.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of SPINDLIN1 Bound to Compound EML405


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 SPINDLIN1 Bound to Compound EML405 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:30.0 occ:1.00 N B:ARG152 3.2 29.0 1.0 O A:HOH424 3.2 34.2 1.0 O B:HOH412 3.3 26.7 1.0 CD B:LYS172 3.4 37.5 1.0 CE B:LYS172 3.5 49.4 1.0 NH2 A:ARG152 3.6 48.9 1.0 NZ B:LYS172 3.6 38.0 1.0 CB B:ARG152 3.7 33.1 1.0 O B:HOH418 3.8 27.8 1.0 MG A:MG302 3.8 30.1 1.0 CA B:TRP151 3.9 29.7 1.0 CG B:LYS172 4.0 31.8 1.0 CA B:ARG152 4.0 26.6 1.0 C B:TRP151 4.0 27.4 1.0 O B:GLU150 4.2 29.3 1.0 O A:HOH438 4.4 34.7 1.0 CB B:LYS172 4.6 35.8 1.0 CZ A:ARG152 4.6 61.4 1.0 O B:ARG152 4.6 25.3 1.0 CB B:TRP151 4.7 30.7 1.0 NE A:ARG152 4.8 60.4 1.0 C B:ARG152 4.9 26.6 1.0 CE3 B:TRP151 4.9 33.9 1.0 N B:TRP151 5.0 24.0 1.0

N.Bae, M.Viviano, X.Su, J.Lv, D.Cheng, C.Sagum, S.Castellano, X.Bai, C.Johnson, M.I.Khalil, J.Shen, K.Chen, H.Li, G.Sbardella, M.T.Bedford. Developing SPINDLIN1 Small-Molecule Inhibitors By Using Protein Microarrays Nat. Chem. Biol. V. 13 750 2017.
ISSN: ESSN 1552-4469
PubMed: 28504676
DOI: 10.1038/NCHEMBIO.2377