Zinc in PDB 5pwh: Pandda Analysis Group Deposition -- Crystal Structure of SP100 After Initial Refinement with No Ligand Modelled (Structure 4)

The structure of Pandda Analysis Group Deposition -- Crystal Structure of SP100 After Initial Refinement with No Ligand Modelled (Structure 4), PDB code: 5pwh 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)	28.41 / 1.50
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	127.600, 45.365, 83.211, 90.00, 102.25, 90.00
R / Rfree (%)	17.2 / 19.9

The binding sites of Zinc atom in the Pandda Analysis Group Deposition -- Crystal Structure of SP100 After Initial Refinement with No Ligand Modelled (Structure 4) (pdb code 5pwh). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 5 binding sites of Zinc where determined in the Pandda Analysis Group Deposition -- Crystal Structure of SP100 After Initial Refinement with No Ligand Modelled (Structure 4), PDB code: 5pwh:
Jump to Zinc binding site number: 1; 2; 3; 4; 5;

Zinc binding site 1 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of SP100 After Initial Refinement with No Ligand Modelled (Structure 4)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of SP100 After Initial Refinement with No Ligand Modelled (Structure 4) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn901 b:21.8 occ:1.00 ND1 A:HIS725 2.1 19.8 1.0 SG A:CYS708 2.3 21.9 1.0 SG A:CYS728 2.3 21.1 1.0 SG A:CYS705 2.4 20.6 1.0 CE1 A:HIS725 3.0 25.4 1.0 CB A:CYS705 3.1 20.2 1.0 CG A:HIS725 3.2 25.2 1.0 CB A:CYS728 3.3 19.4 1.0 CB A:CYS708 3.4 21.3 1.0 CB A:HIS725 3.6 24.8 1.0 N A:CYS708 3.8 20.0 1.0 O A:HOH1281 4.0 47.1 1.0 CA A:CYS708 4.1 21.6 1.0 N A:HIS725 4.1 22.4 1.0 NE2 A:HIS725 4.2 24.9 1.0 CD2 A:HIS725 4.3 25.5 1.0 CA A:HIS725 4.4 21.3 1.0 CA A:CYS705 4.5 20.2 1.0 O A:HOH1244 4.6 35.7 1.0 CA A:CYS728 4.7 18.0 1.0 CB A:VAL707 4.7 17.0 1.0 C A:CYS708 4.8 24.1 1.0 C A:VAL707 4.9 19.3 1.0 N A:ASN709 5.0 24.0 1.0

Zinc binding site 2 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of SP100 After Initial Refinement with No Ligand Modelled (Structure 4)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of SP100 After Initial Refinement with No Ligand Modelled (Structure 4) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn902 b:27.1 occ:1.00 SG A:CYS720 2.3 31.6 1.0 SG A:CYS742 2.3 21.3 1.0 SG A:CYS717 2.3 28.9 1.0 SG A:CYS745 2.4 27.8 1.0 CB A:CYS717 3.2 29.2 1.0 CB A:CYS720 3.2 32.8 1.0 CB A:CYS742 3.3 16.8 1.0 CB A:CYS745 3.5 25.4 1.0 N A:CYS742 3.8 23.0 1.0 N A:CYS720 3.9 34.0 1.0 N A:CYS745 4.0 25.4 1.0 CA A:CYS720 4.0 34.5 1.0 CA A:CYS742 4.1 21.7 1.0 OG1 A:THR719 4.1 32.5 1.0 CA A:CYS745 4.3 25.1 1.0 O A:CYS742 4.4 22.8 1.0 C A:THR719 4.5 31.5 1.0 O A:HOH1227 4.5 44.5 1.0 C A:CYS720 4.6 26.2 1.0 O A:CYS720 4.6 33.4 1.0 CA A:CYS717 4.6 32.8 1.0 C A:CYS742 4.6 23.2 1.0 NH1 A:ARG722 4.6 27.9 1.0 CB A:PHE744 4.9 22.4 1.0 N A:THR719 4.9 35.2 1.0 C A:SER741 4.9 21.8 1.0 CB A:ARG722 4.9 25.1 1.0

Zinc binding site 3 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of SP100 After Initial Refinement with No Ligand Modelled (Structure 4)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Pandda Analysis Group Deposition -- Crystal Structure of SP100 After Initial Refinement with No Ligand Modelled (Structure 4) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn903 b:0.0 occ:0.43 OE2 A:GLU756 2.9 60.7 1.0 OE1 A:GLU756 3.0 39.2 1.0 SG A:CYS754 3.1 47.9 0.6 CD A:GLU756 3.4 50.8 1.0 O A:ARG753 3.6 43.5 1.0 CA A:CYS754 3.7 32.2 0.6 CA A:CYS754 3.7 28.8 0.5 CB A:CYS754 3.7 36.2 0.6 SG A:CYS754 3.7 27.8 0.5 CB A:CYS754 3.9 28.4 0.5 C A:ARG753 4.5 38.0 1.0 N A:CYS754 4.6 31.1 1.0 CD A:PRO755 4.6 27.1 1.0 C A:CYS754 4.7 30.0 1.0 CG A:GLU756 4.9 38.1 1.0 N A:PRO755 4.9 28.9 1.0

Zinc binding site 4 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of SP100 After Initial Refinement with No Ligand Modelled (Structure 4)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Pandda Analysis Group Deposition -- Crystal Structure of SP100 After Initial Refinement with No Ligand Modelled (Structure 4) within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn901 b:18.1 occ:1.00 ND1 B:HIS725 2.1 18.2 1.0 SG B:CYS728 2.3 17.6 1.0 SG B:CYS708 2.3 19.6 1.0 SG B:CYS705 2.4 17.0 1.0 CE1 B:HIS725 3.1 21.1 1.0 CB B:CYS705 3.1 15.5 1.0 CG B:HIS725 3.2 19.0 1.0 CB B:CYS728 3.2 16.9 1.0 CB B:CYS708 3.4 17.9 1.0 CB B:HIS725 3.6 17.8 1.0 N B:CYS708 3.8 18.1 1.0 CA B:CYS708 4.1 18.6 1.0 N B:HIS725 4.2 17.4 1.0 NE2 B:HIS725 4.2 20.7 1.0 CD2 B:HIS725 4.3 19.7 1.0 CA B:HIS725 4.4 16.1 1.0 CA B:CYS705 4.5 17.9 1.0 O B:HOH1201 4.6 26.9 1.0 CA B:CYS728 4.7 15.9 1.0 CB B:VAL707 4.7 15.8 1.0 C B:CYS708 4.8 21.9 1.0 C B:VAL707 4.9 19.4 1.0

Zinc binding site 5 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of SP100 After Initial Refinement with No Ligand Modelled (Structure 4)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 5 of Pandda Analysis Group Deposition -- Crystal Structure of SP100 After Initial Refinement with No Ligand Modelled (Structure 4) within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn902 b:20.7 occ:1.00 SG B:CYS717 2.3 22.3 1.0 SG B:CYS720 2.3 22.0 1.0 SG B:CYS742 2.3 18.4 1.0 SG B:CYS745 2.4 23.1 1.0 CB B:CYS717 3.2 18.1 1.0 CB B:CYS720 3.3 24.0 1.0 CB B:CYS742 3.4 16.4 1.0 CB B:CYS745 3.5 17.9 1.0 N B:CYS742 3.7 19.2 1.0 N B:CYS720 3.8 25.0 1.0 N B:CYS745 4.0 16.9 1.0 CA B:CYS742 4.1 17.6 1.0 CA B:CYS720 4.1 24.1 1.0 OG1 B:THR719 4.1 23.8 1.0 CA B:CYS745 4.3 19.7 1.0 C B:THR719 4.5 23.8 1.0 O B:CYS742 4.5 17.3 1.0 O B:HOH1195 4.6 33.4 1.0 NH1 B:ARG722 4.6 24.7 1.0 C B:CYS720 4.6 22.8 1.0 C B:CYS742 4.7 16.8 1.0 CA B:CYS717 4.7 19.5 1.0 O B:CYS720 4.7 24.9 1.0 C B:SER741 4.9 21.2 1.0 CB B:PHE744 4.9 16.9 1.0 N B:THR719 4.9 24.6 1.0 CB B:ARG722 5.0 20.0 1.0 CD B:ARG722 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