Chlorine in PDB 5jsj: Crystal Structure of SPINDLIN1 Bound to Compound EML631

The structure of Crystal Structure of SPINDLIN1 Bound to Compound EML631, PDB code: 5jsj 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)	42.76 / 2.35
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.790, 123.827, 49.663, 90.00, 92.22, 90.00
R / Rfree (%)	19.9 / 24.9

The structure of Crystal Structure of SPINDLIN1 Bound to Compound EML631 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 EML631 (pdb code 5jsj). 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 EML631, PDB code: 5jsj:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of SPINDLIN1 Bound to Compound EML631


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 EML631 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:92.4 occ:1.00 O B:HOH420 3.2 57.3 1.0 O A:HOH413 3.2 46.4 1.0 N A:ARG152 3.3 42.7 1.0 O A:HOH407 3.5 61.5 1.0 CE A:LYS172 3.6 67.4 1.0 CA A:TRP151 3.8 52.3 1.0 CB A:ARG152 4.0 53.7 1.0 NZ A:LYS172 4.0 68.6 1.0 CG A:LYS172 4.0 54.6 1.0 CD A:LYS172 4.0 57.2 1.0 C A:TRP151 4.0 42.2 1.0 O A:GLU150 4.1 51.1 1.0 CA A:ARG152 4.2 46.5 1.0 NH2 B:ARG152 4.2 74.8 1.0 O B:HOH423 4.3 58.3 1.0 MG A:MG302 4.4 59.2 1.0 CB A:TRP151 4.5 52.5 1.0 O A:ARG152 4.7 45.5 1.0 CD1 A:TRP151 4.7 60.5 1.0 CG A:TRP151 4.7 54.0 1.0 OE2 B:GLU138 4.8 69.7 1.0 N A:TRP151 4.8 49.3 1.0 C A:GLU150 4.9 54.5 1.0 CB A:LYS172 4.9 56.6 1.0 CB A:GLU171 5.0 48.7 1.0 C A:ARG152 5.0 49.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of SPINDLIN1 Bound to Compound EML631


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 EML631 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:67.2 occ:1.00 O A:HOH405 3.0 63.6 1.0 N B:ARG152 3.2 48.1 1.0 O B:HOH428 3.2 44.9 1.0 CE B:LYS172 3.4 78.5 1.0 O B:HOH429 3.6 61.4 1.0 CD B:LYS172 3.7 61.9 1.0 CB B:ARG152 3.7 58.1 1.0 CG B:LYS172 3.7 57.6 1.0 CA B:TRP151 3.8 45.7 1.0 NZ B:LYS172 3.9 72.7 1.0 C B:TRP151 4.0 46.6 1.0 CA B:ARG152 4.0 44.4 1.0 O A:HOH423 4.1 60.9 1.0 O B:GLU150 4.2 54.1 1.0 MG A:MG302 4.4 59.2 1.0 OE2 A:GLU138 4.4 67.9 1.0 CB B:TRP151 4.6 54.4 1.0 CD B:ARG152 4.7 69.3 1.0 O B:ARG152 4.7 46.6 1.0 CG B:ARG152 4.8 66.2 1.0 CB B:LYS172 4.9 54.1 1.0 N B:TRP151 4.9 45.5 1.0 CG B:TRP151 4.9 55.8 1.0 C B:ARG152 4.9 47.6 1.0 C B:GLU150 5.0 49.4 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