Chlorine in PDB 5pny: Pandda Analysis Group Deposition -- Crystal Structure of BRD1 in Complex with N10174A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of BRD1 in Complex with N10174A, PDB code: 5pny 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)	29.11 / 1.48
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.418, 56.369, 101.981, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 20.9

The structure of Pandda Analysis Group Deposition -- Crystal Structure of BRD1 in Complex with N10174A also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of BRD1 in Complex with N10174A (pdb code 5pny). 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 BRD1 in Complex with N10174A, PDB code: 5pny:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of BRD1 in Complex with N10174A


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 BRD1 in Complex with N10174A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl204 b:33.5 occ:0.30 CL1 B:8S1204 0.0 33.5 0.3 N3 B:8S1204 0.4 31.7 0.2 C10 B:8S1204 1.6 30.1 0.2 C9 B:8S1204 1.7 30.1 0.3 N2 B:8S1204 2.6 30.1 0.2 C8 B:8S1204 2.7 28.1 0.3 C4 B:8S1204 2.7 30.0 0.3 C2 B:8S1204 2.7 28.1 0.2 N3 B:8S1204 3.0 33.6 0.3 CL1 B:8S1204 3.0 34.9 0.2 N2 B:8S1204 3.1 28.5 0.3 C4 B:8S1204 3.1 28.6 0.2 C10 B:8S1204 3.1 30.3 0.3 CE B:MET28 3.2 28.2 0.3 C9 B:8S1204 3.2 30.3 0.2 C1 B:8S1204 3.3 21.9 0.2 O B:HOH421 3.7 27.6 0.5 O B:HOH418 3.7 31.3 0.6 N1 B:8S1204 3.8 31.0 0.2 C3 B:8S1204 3.8 27.4 0.2 C7 B:8S1204 4.0 25.8 0.3 C5 B:8S1204 4.0 31.0 0.3 N4 B:8S1204 4.0 24.3 0.2 O B:HOH391 4.1 36.1 0.5 N1 B:8S1204 4.1 30.5 0.3 C5 B:8S1204 4.1 30.1 0.2 O B:HOH425 4.3 33.1 0.5 C2 B:8S1204 4.3 31.1 0.3 O B:LYS90 4.3 23.5 1.0 SD B:MET28 4.3 27.1 0.3 C8 B:8S1204 4.4 30.6 0.2 O B:HOH432 4.4 23.5 0.5 C6 B:8S1204 4.5 27.2 0.3 CB B:LYS90 4.7 27.3 1.0 C3 B:8S1204 4.7 31.2 0.3 CA B:LYS90 5.0 25.6 1.0

Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of BRD1 in Complex with N10174A


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 BRD1 in Complex with N10174A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl204 b:34.9 occ:0.18 CL1 B:8S1204 0.0 34.9 0.2 N3 B:8S1204 0.4 33.6 0.3 C9 B:8S1204 1.7 30.3 0.2 C10 B:8S1204 1.8 30.3 0.3 C8 B:8S1204 2.7 30.6 0.2 N2 B:8S1204 2.7 28.5 0.3 C4 B:8S1204 2.7 28.6 0.2 C2 B:8S1204 2.9 31.1 0.3 N3 B:8S1204 2.9 31.7 0.2 O B:LYS90 2.9 23.5 1.0 CL1 B:8S1204 3.0 33.5 0.3 N2 B:8S1204 3.1 30.1 0.2 C4 B:8S1204 3.1 30.0 0.3 C10 B:8S1204 3.2 30.1 0.2 C9 B:8S1204 3.2 30.1 0.3 C1 B:8S1204 3.4 31.9 0.3 C B:LYS90 3.9 22.3 1.0 N1 B:8S1204 3.9 30.5 0.3 O B:HOH410 3.9 27.8 1.0 C3 B:8S1204 3.9 31.2 0.3 C7 B:8S1204 4.0 33.3 0.2 C5 B:8S1204 4.0 30.1 0.2 N4 B:8S1204 4.1 29.4 0.3 C5 B:8S1204 4.2 31.0 0.3 N1 B:8S1204 4.2 31.0 0.2 CB B:LYS90 4.3 27.3 1.0 C2 B:8S1204 4.3 28.1 0.2 C8 B:8S1204 4.3 28.1 0.3 CB B:ASN91 4.4 17.7 1.0 O B:HOH391 4.4 36.1 0.5 C6 B:8S1204 4.5 32.3 0.2 O B:HOH425 4.5 33.1 0.5 ND2 B:ASN91 4.6 24.4 1.0 CA B:LYS90 4.6 25.6 1.0 O B:HOH421 4.6 27.6 0.5 N B:ASN91 4.7 19.0 1.0 O B:HOH303 4.8 39.8 0.9 C3 B:8S1204 4.8 27.4 0.2 CA B:ASN91 4.9 18.5 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