Chlorine in PDB 5pwd: Pandda Analysis Group Deposition -- Crystal Structure of SP100 in Complex with N09600B

The structure of Pandda Analysis Group Deposition -- Crystal Structure of SP100 in Complex with N09600B, PDB code: 5pwd was solved by N.M.Pearce, T.Krojer, R.Talon, A.R.Bradley, M.Fairhead, R.Sethi, N.Wright, E.Maclean, P.Collins, J.Brandao-Neto, A.Douangamath, Z.Renjie, A.Dias, J.Ng, P.E.Brennan, O.Cox, C.Bountra, C.H.Arrowsmith, A.Edwards, F.Vondelft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.47 / 1.57
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	127.688, 45.389, 83.411, 90.00, 102.16, 90.00
R / Rfree (%)	18 / 21.1

The structure of Pandda Analysis Group Deposition -- Crystal Structure of SP100 in Complex with N09600B also contains other interesting chemical elements:

Zinc

(Zn)

4 atoms

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of SP100 in Complex with N09600B (pdb code 5pwd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of SP100 in Complex with N09600B, PDB code: 5pwd:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of SP100 in Complex with N09600B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of SP100 in Complex with N09600B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl905 b:38.1 occ:0.87 O A:HOH1127 2.7 29.2 1.0 O A:HOH1019 2.8 20.8 1.0 ND1 A:HIS844 2.9 17.2 1.0 CE2 A:TYR848 3.6 19.1 1.0 CE1 A:HIS844 3.8 15.6 1.0 CG A:HIS844 3.8 15.3 1.0 CB A:HIS844 4.0 16.3 1.0 O A:HOH1063 4.0 16.6 1.0 CE1 A:PHE795 4.2 12.5 1.0 O A:HOH1049 4.3 28.8 1.0 CA A:HIS844 4.4 16.6 1.0 OH A:TYR848 4.4 23.5 1.0 CD2 A:TYR848 4.4 15.8 1.0 CZ A:TYR848 4.5 21.7 1.0 CD1 A:PHE795 4.5 13.8 1.0 OH A:TYR801 4.5 17.2 1.0 O A:HOH1122 4.7 16.3 1.0 O A:PHE794 4.7 18.6 1.0 CE1 A:TYR801 4.8 19.2 1.0 O A:HOH1067 4.9 16.6 1.0 NE2 A:HIS844 4.9 15.8 1.0 CD2 A:HIS844 5.0 15.9 1.0

Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of SP100 in Complex with N09600B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of SP100 in Complex with N09600B within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl905 b:48.0 occ:0.95 O B:HOH1099 2.8 29.8 1.0 ND1 B:HIS844 2.8 22.7 1.0 O B:HOH1003 3.0 28.8 1.0 CE1 B:HIS844 3.6 21.8 1.0 CE2 B:TYR848 3.8 20.0 1.0 CG B:HIS844 3.8 19.7 1.0 CE1 B:PHE795 3.9 19.5 1.0 CB B:HIS844 4.1 18.6 1.0 O B:PHE794 4.2 19.2 1.0 O B:HOH1108 4.2 26.6 1.0 CD1 B:PHE795 4.3 17.7 1.0 O B:HOH1105 4.3 37.0 1.0 CA B:HIS844 4.5 19.9 1.0 O B:HOH1050 4.6 21.9 1.0 CD2 B:TYR848 4.6 20.9 1.0 OH B:TYR848 4.6 24.9 1.0 O B:HOH1090 4.7 22.8 1.0 CZ B:TYR848 4.7 20.8 1.0 NE2 B:HIS844 4.8 21.0 1.0 CZ B:PHE795 4.8 19.8 1.0 OH B:TYR801 4.9 33.1 1.0 CD2 B:HIS844 4.9 20.9 1.0 CE2 B:PHE853 5.0 21.8 1.0

N.M.Pearce, T.Krojer, A.R.Bradley, P.Collins, R.P.Nowak, R.Talon, B.D.Marsden, S.Kelm, J.Shi, C.M.Deane, F.Von Delft. A Multi-Crystal Method For Extracting Obscured Crystallographic States From Conventionally Uninterpretable Electron Density. Nat Commun V. 8 15123 2017.
ISSN: ESSN 2041-1723
PubMed: 28436492
DOI: 10.1038/NCOMMS15123