Chlorine in PDB 5pwc: Pandda Analysis Group Deposition -- Crystal Structure of SP100 in Complex with E48115B

The structure of Pandda Analysis Group Deposition -- Crystal Structure of SP100 in Complex with E48115B, PDB code: 5pwc 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)	28.44 / 1.55
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	127.740, 45.415, 83.292, 90.00, 102.23, 90.00
R / Rfree (%)	18 / 21

The structure of Pandda Analysis Group Deposition -- Crystal Structure of SP100 in Complex with E48115B 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 E48115B (pdb code 5pwc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of SP100 in Complex with E48115B, PDB code: 5pwc:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of SP100 in Complex with E48115B


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 E48115B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl906 b:38.4 occ:0.49 CL A:W77906 0.0 38.4 0.5 O A:HOH1250 0.4 43.8 0.5 C11 A:W77906 1.7 35.5 0.5 O A:HOH1081 2.2 35.0 0.5 C10 A:W77906 2.7 33.3 0.5 C6 A:W77906 2.7 39.7 0.5 H10 A:W77906 2.8 40.0 0.5 O A:W77906 2.8 45.9 0.5 C5 A:W77906 3.1 43.6 0.5 O A:HOH1244 3.4 43.4 0.5 CG A:ASN816 3.6 21.2 1.0 CB A:ASN816 3.7 16.7 1.0 O A:HOH1084 3.8 33.5 1.0 OD1 A:ASN816 3.8 21.6 1.0 C9 A:W77906 4.0 32.5 0.5 ND2 A:ASN816 4.0 20.8 1.0 C7 A:W77906 4.0 39.1 0.5 CD A:LYS819 4.2 23.4 1.0 CA A:ASN816 4.4 15.8 1.0 N1 A:W77906 4.4 41.9 0.5 O A:ASN816 4.4 16.4 1.0 C8 A:W77906 4.5 36.9 0.5 H7 A:W77906 4.8 47.0 0.5 HN1 A:W77906 4.8 50.3 0.5 OG1 A:THR820 4.9 22.4 1.0 C A:ASN816 4.9 12.9 1.0

Chlorine binding site 2 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of SP100 in Complex with E48115B


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 E48115B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl906 b:30.4 occ:0.49 CL1 A:W77906 0.0 30.4 0.5 O A:HOH1237 1.3 29.3 0.5 C9 A:W77906 1.7 32.5 0.5 C10 A:W77906 2.7 33.3 0.5 C8 A:W77906 2.7 36.9 0.5 H10 A:W77906 2.8 40.0 0.5 H8 A:W77906 2.8 44.3 0.5 CB A:ASN823 3.5 23.6 1.0 O A:HOH1235 3.6 24.4 1.0 O A:HOH1014 3.7 48.2 1.0 O A:HOH1081 3.7 35.0 0.5 CG A:ASN823 3.8 30.9 1.0 CG A:LYS819 3.8 18.3 1.0 O A:LYS819 3.8 17.1 1.0 O A:HOH1215 3.9 48.7 1.0 OD1 A:ASN823 3.9 39.4 1.0 CA A:THR820 3.9 18.8 1.0 C7 A:W77906 4.0 39.1 0.5 C11 A:W77906 4.0 35.5 0.5 C A:LYS819 4.1 13.7 1.0 OG1 A:THR820 4.1 22.4 1.0 N A:THR820 4.1 16.1 1.0 O A:HOH1036 4.2 32.5 0.5 CD A:LYS819 4.3 23.4 1.0 C6 A:W77906 4.5 39.7 0.5 O A:HOH1119 4.5 29.8 1.0 ND2 A:ASN823 4.5 25.5 1.0 O A:HOH1151 4.6 21.7 1.0 CB A:THR820 4.6 22.8 1.0 H7 A:W77906 4.7 47.0 0.5 CB A:LYS819 4.7 15.8 1.0 O A:HOH1244 4.9 43.4 0.5 CA A:ASN823 4.9 19.7 1.0 C A:THR820 5.0 17.6 1.0

Chlorine binding site 3 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of SP100 in Complex with E48115B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Pandda Analysis Group Deposition -- Crystal Structure of SP100 in Complex with E48115B within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl904 b:39.4 occ:0.40 CL B:W77904 0.0 39.4 0.4 O B:HOH1096 1.4 24.1 0.6 O B:HOH1209 1.5 42.2 0.6 C11 B:W77904 1.7 37.6 0.4 C10 B:W77904 2.7 36.3 0.4 C6 B:W77904 2.7 38.9 0.4 H10 B:W77904 2.7 43.6 0.4 O B:W77904 2.8 41.2 0.4 O B:HOH1192 3.1 41.9 0.6 C5 B:W77904 3.1 39.9 0.4 O B:HOH1172 3.3 42.4 0.6 CB B:ASN816 3.6 15.9 1.0 CG B:ASN816 3.7 19.5 1.0 O B:HOH1189 3.8 38.5 0.6 O B:HOH1064 3.9 40.3 1.0 C9 B:W77904 4.0 33.7 0.4 OD1 B:ASN816 4.0 20.4 1.0 C7 B:W77904 4.0 37.2 0.4 O B:ASN816 4.1 18.0 1.0 ND2 B:ASN816 4.1 18.8 1.0 CA B:ASN816 4.2 16.8 1.0 CD B:LYS819 4.2 19.5 1.0 N1 B:W77904 4.4 39.6 0.4 OG1 B:THR820 4.5 21.8 1.0 C8 B:W77904 4.5 35.7 0.4 C B:ASN816 4.6 17.6 1.0 H7 B:W77904 4.8 44.6 0.4 HN1 B:W77904 4.8 47.6 0.4 CG B:LYS819 4.9 15.7 1.0 CB B:LYS819 5.0 15.3 1.0

Chlorine binding site 4 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of SP100 in Complex with E48115B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Pandda Analysis Group Deposition -- Crystal Structure of SP100 in Complex with E48115B within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl904 b:29.1 occ:0.40 CL1 B:W77904 0.0 29.1 0.4 O B:HOH1208 1.3 31.2 0.6 C9 B:W77904 1.7 33.7 0.4 O B:HOH1172 2.2 42.4 0.6 C8 B:W77904 2.7 35.7 0.4 C10 B:W77904 2.7 36.3 0.4 H8 B:W77904 2.8 42.8 0.4 H10 B:W77904 2.8 43.6 0.4 CB B:ASN823 3.3 21.1 1.0 O B:HOH1194 3.3 22.2 1.0 O B:HOH1171 3.4 38.2 0.4 O B:HOH1171 3.4 37.6 0.6 O B:LYS819 3.6 14.9 1.0 CG B:LYS819 3.7 15.7 1.0 CG B:ASN823 3.7 24.6 1.0 O B:HOH1123 3.8 45.9 1.0 C B:LYS819 4.0 12.0 1.0 OD1 B:ASN823 4.0 34.4 1.0 CA B:THR820 4.0 17.1 1.0 C7 B:W77904 4.0 37.2 0.4 C11 B:W77904 4.0 37.6 0.4 N B:THR820 4.1 14.8 1.0 O B:HOH1054 4.2 33.1 1.0 CD B:LYS819 4.2 19.5 1.0 O B:HOH1074 4.2 19.0 1.0 O B:HOH1002 4.3 32.3 0.6 OG1 B:THR820 4.4 21.8 1.0 O B:HOH1189 4.4 38.5 0.6 O B:HOH1113 4.4 27.7 1.0 ND2 B:ASN823 4.5 25.6 1.0 C6 B:W77904 4.5 38.9 0.4 O B:HOH1096 4.6 24.1 0.6 CB B:LYS819 4.6 15.3 1.0 CA B:ASN823 4.7 18.9 1.0 H7 B:W77904 4.7 44.6 0.4 CB B:THR820 4.8 16.1 1.0 CA B:LYS819 4.9 15.9 1.0 C B:THR820 5.0 16.1 1.0 N B:ASN823 5.0 17.7 1.0

Chlorine binding site 5 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of SP100 in Complex with E48115B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Pandda Analysis Group Deposition -- Crystal Structure of SP100 in Complex with E48115B within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl905 b:52.3 occ:0.97 O B:HOH1075 2.8 31.7 1.0 ND1 B:HIS844 2.8 22.2 1.0 O B:HOH1003 2.9 29.8 1.0 CE1 B:HIS844 3.7 21.5 1.0 CE2 B:TYR848 3.8 21.4 1.0 CG B:HIS844 3.9 20.6 1.0 CE1 B:PHE795 4.1 20.4 1.0 O B:PHE794 4.1 20.3 1.0 CB B:HIS844 4.2 19.0 1.0 O B:HOH1092 4.2 26.5 1.0 O B:HOH1082 4.3 37.8 1.0 CD1 B:PHE795 4.3 18.8 1.0 CA B:HIS844 4.5 19.5 1.0 O B:HOH1053 4.5 24.1 1.0 CD2 B:TYR848 4.6 20.2 1.0 OH B:TYR848 4.6 26.4 1.0 O B:HOH1090 4.6 22.3 1.0 CZ B:TYR848 4.7 23.3 1.0 OH B:TYR801 4.8 33.7 1.0 NE2 B:HIS844 4.9 21.6 1.0 CB B:PRO799 5.0 32.9 1.0 CZ B:PHE795 5.0 22.1 1.0 CD2 B:HIS844 5.0 21.2 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