Zinc in PDB 5pye: Pandda Analysis Group Deposition -- Crystal Structure of SP100 After Initial Refinement with No Ligand Modelled (Structure 74)

The structure of Pandda Analysis Group Deposition -- Crystal Structure of SP100 After Initial Refinement with No Ligand Modelled (Structure 74), PDB code: 5pye 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)	42.58 / 1.81
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	127.650, 45.300, 83.410, 90.00, 102.42, 90.00
R / Rfree (%)	16.8 / 20.7

The binding sites of Zinc atom in the Pandda Analysis Group Deposition -- Crystal Structure of SP100 After Initial Refinement with No Ligand Modelled (Structure 74) (pdb code 5pye). 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 74), PDB code: 5pye:
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 74)


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 74) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn901 b:24.6 occ:1.00 ND1 A:HIS725 2.2 29.3 1.0 SG A:CYS705 2.3 24.2 1.0 SG A:CYS728 2.3 23.2 1.0 SG A:CYS708 2.3 25.7 1.0 CE1 A:HIS725 3.0 26.9 1.0 CB A:CYS705 3.1 27.5 1.0 CB A:CYS728 3.2 22.5 1.0 CG A:HIS725 3.2 28.7 1.0 CB A:CYS708 3.4 24.4 1.0 CB A:HIS725 3.6 27.0 1.0 N A:CYS708 3.8 23.9 1.0 CA A:CYS708 4.1 25.7 1.0 N A:HIS725 4.2 27.5 1.0 NE2 A:HIS725 4.2 29.0 1.0 CD2 A:HIS725 4.3 31.0 1.0 CA A:HIS725 4.5 25.9 1.0 CA A:CYS705 4.5 26.8 1.0 O A:HOH1247 4.5 40.8 1.0 CA A:CYS728 4.6 21.4 1.0 CB A:VAL707 4.7 20.7 1.0 C A:VAL707 4.9 25.0 1.0 C A:CYS708 4.9 28.4 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 74)


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 74) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn902 b:32.0 occ:1.00 SG A:CYS717 2.2 35.5 1.0 SG A:CYS720 2.2 36.6 1.0 SG A:CYS745 2.4 34.4 1.0 SG A:CYS742 2.4 26.1 1.0 CB A:CYS717 3.2 35.1 1.0 CB A:CYS720 3.3 37.8 1.0 CB A:CYS742 3.4 22.9 1.0 CB A:CYS745 3.5 29.6 1.0 N A:CYS720 3.8 40.4 1.0 N A:CYS742 3.8 29.9 1.0 N A:CYS745 4.0 30.5 1.0 CA A:CYS720 4.0 38.6 1.0 OG1 A:THR719 4.1 39.6 1.0 CA A:CYS742 4.2 30.2 1.0 CA A:CYS745 4.3 29.8 1.0 C A:THR719 4.4 40.9 1.0 O A:CYS742 4.5 24.3 1.0 O A:CYS720 4.5 31.9 1.0 C A:CYS720 4.6 30.9 1.0 C A:CYS742 4.6 26.1 1.0 CA A:CYS717 4.6 37.0 1.0 NH1 A:ARG722 4.7 32.4 1.0 O A:HOH1176 4.7 46.7 1.0 CD A:ARG722 4.8 29.1 1.0 N A:THR719 4.9 40.9 1.0 CB A:ARG722 4.9 29.2 1.0 CB A:PHE744 4.9 25.2 1.0 C A:SER741 4.9 32.0 1.0 O A:THR719 5.0 42.3 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 74)


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 74) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn903 b:47.7 occ:0.43 OE2 A:GLU756 1.9 55.5 1.0 SG A:CYS754 2.5 46.5 0.6 CD A:GLU756 2.6 51.6 1.0 OE1 A:GLU756 2.7 50.2 1.0 SG A:CYS754 2.8 35.5 0.5 CB A:CYS754 3.2 40.5 0.6 CB A:CYS754 3.4 37.4 0.5 CA A:CYS754 3.5 37.8 0.5 CA A:CYS754 3.5 39.5 0.6 CG A:GLU756 4.1 46.8 1.0 O A:ARG753 4.2 55.6 1.0 C A:CYS754 4.3 37.8 1.0 O A:HOH1098 4.5 54.6 1.0 N A:CYS754 4.6 38.1 1.0 CD A:PRO755 4.7 42.2 1.0 C A:ARG753 4.8 49.2 1.0 N A:PRO755 4.8 37.0 1.0 O A:CYS754 4.9 35.7 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 74)


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 74) within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn901 b:22.8 occ:1.00 ND1 B:HIS725 2.2 30.0 1.0 SG B:CYS705 2.2 22.8 1.0 SG B:CYS728 2.3 23.5 1.0 SG B:CYS708 2.3 24.6 1.0 CB B:CYS705 3.1 24.0 1.0 CE1 B:HIS725 3.1 30.6 1.0 CB B:CYS728 3.1 23.0 1.0 CG B:HIS725 3.2 27.8 1.0 CB B:CYS708 3.4 22.8 1.0 CB B:HIS725 3.6 23.0 1.0 N B:CYS708 3.8 22.7 1.0 CA B:CYS708 4.1 23.4 1.0 N B:HIS725 4.2 22.0 1.0 NE2 B:HIS725 4.2 29.8 1.0 CD2 B:HIS725 4.3 26.5 1.0 CA B:HIS725 4.5 20.5 1.0 CA B:CYS705 4.5 23.4 1.0 CA B:CYS728 4.6 21.3 1.0 CB B:VAL707 4.7 20.9 1.0 O B:HOH1203 4.7 34.1 1.0 C B:CYS708 4.8 23.9 1.0 C B:VAL707 4.9 24.1 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 74)


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 74) within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn902 b:27.5 occ:1.00 SG B:CYS717 2.2 29.2 1.0 SG B:CYS745 2.3 30.8 1.0 SG B:CYS720 2.3 30.1 1.0 SG B:CYS742 2.4 23.7 1.0 CB B:CYS717 3.2 28.3 1.0 CB B:CYS720 3.3 31.2 1.0 CB B:CYS742 3.4 23.1 1.0 CB B:CYS745 3.5 26.2 1.0 N B:CYS742 3.7 26.9 1.0 N B:CYS720 3.9 34.2 1.0 N B:CYS745 4.1 24.6 1.0 CA B:CYS720 4.1 33.1 1.0 CA B:CYS742 4.1 24.0 1.0 OG1 B:THR719 4.1 30.9 1.0 CA B:CYS745 4.3 26.1 1.0 C B:THR719 4.4 32.3 1.0 O B:CYS742 4.5 21.6 1.0 O B:HOH1193 4.6 39.8 1.0 C B:CYS742 4.6 21.5 1.0 C B:CYS720 4.7 31.5 1.0 CA B:CYS717 4.7 28.6 1.0 O B:CYS720 4.7 30.8 1.0 NH1 B:ARG722 4.7 30.3 1.0 N B:THR719 4.8 32.4 1.0 C B:SER741 4.9 30.6 1.0 CB B:PHE744 4.9 22.7 1.0 CA B:THR719 4.9 29.7 1.0 CD B:ARG722 5.0 26.5 1.0 CB B:ARG722 5.0 27.4 1.0 O B:THR719 5.0 32.7 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