Zinc in PDB 4qhi: Crystal Structure of Methanocaldococcus Jannaschii Selecase Mutant R36W

The structure of Crystal Structure of Methanocaldococcus Jannaschii Selecase Mutant R36W, PDB code: 4qhi was solved by M.Lopez-Pelegrin, N.Cerda-Costa, A.Cintas-Pedrola, F.Herranz-Trillo, P.Bernado, J.R.Peinado, J.L.Arolas, F.X.Gomis-Ruth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.00 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	37.690, 101.090, 76.470, 90.00, 99.83, 90.00
R / Rfree (%)	22.2 / 24.7

The structure of Crystal Structure of Methanocaldococcus Jannaschii Selecase Mutant R36W also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Zinc atom in the Crystal Structure of Methanocaldococcus Jannaschii Selecase Mutant R36W (pdb code 4qhi). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Crystal Structure of Methanocaldococcus Jannaschii Selecase Mutant R36W, PDB code: 4qhi:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Crystal Structure of Methanocaldococcus Jannaschii Selecase Mutant R36W


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Methanocaldococcus Jannaschii Selecase Mutant R36W within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn201 b:39.4 occ:1.00 NE2 A:HIS73 1.9 38.5 1.0 O2 A:GOL202 2.0 35.9 1.0 NE2 A:HIS69 2.0 32.5 1.0 NE2 A:HIS80 2.0 46.3 1.0 C2 A:GOL202 2.6 46.8 1.0 CE1 A:HIS73 2.9 39.4 1.0 CE1 A:HIS69 2.9 31.6 1.0 CD2 A:HIS73 3.0 37.9 1.0 CE1 A:HIS80 3.0 46.9 1.0 CD2 A:HIS80 3.1 46.8 1.0 CD2 A:HIS69 3.1 32.3 1.0 C1 A:GOL202 3.6 51.0 1.0 C3 A:GOL202 3.7 47.9 1.0 O3 A:GOL202 3.8 44.0 1.0 ND1 A:HIS73 4.0 39.6 1.0 ND1 A:HIS69 4.0 31.9 1.0 CG A:HIS73 4.0 36.2 1.0 CG A:HIS69 4.1 30.5 1.0 CZ A:PHE84 4.1 32.2 1.0 ND1 A:HIS80 4.2 48.7 1.0 CG A:HIS80 4.2 46.1 1.0 CB B:PRO56 4.3 38.4 1.0 O A:HOH326 4.4 50.8 1.0 O B:PRO56 4.5 37.5 1.0 O1 A:GOL202 4.5 53.2 1.0 CE2 A:PHE84 4.7 35.8 1.0 CE1 A:PHE84 4.8 34.3 1.0 OE1 A:GLU70 4.8 37.0 1.0 O A:HIS69 4.9 29.9 1.0 C B:PRO56 4.9 38.5 1.0 O A:HOH323 5.0 37.6 1.0

Zinc binding site 2 out of 4 in the Crystal Structure of Methanocaldococcus Jannaschii Selecase Mutant R36W


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Methanocaldococcus Jannaschii Selecase Mutant R36W within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn201 b:38.8 occ:1.00 NE2 B:HIS80 1.9 38.9 1.0 NE2 B:HIS107 2.0 45.8 1.0 NE2 B:HIS69 2.0 39.2 1.0 NE2 B:HIS73 2.0 40.8 1.0 CE1 B:HIS107 2.7 46.5 1.0 CE1 B:HIS69 2.8 38.5 1.0 CE1 B:HIS80 2.9 40.2 1.0 CE1 B:HIS73 3.0 42.2 1.0 CD2 B:HIS80 3.0 39.4 1.0 CD2 B:HIS69 3.1 38.4 1.0 CD2 B:HIS73 3.1 40.5 1.0 CD2 B:HIS107 3.2 46.8 1.0 ND1 B:HIS107 4.0 48.5 1.0 ND1 B:HIS69 4.0 38.3 1.0 ND1 B:HIS80 4.0 42.4 1.0 O B:ILE103 4.0 36.4 1.0 CG B:HIS80 4.1 39.7 1.0 CG B:HIS69 4.1 36.1 1.0 ND1 B:HIS73 4.1 43.3 1.0 CG B:HIS107 4.1 46.6 1.0 CZ B:PHE84 4.2 35.9 1.0 CG B:HIS73 4.2 40.7 1.0 CB B:ILE103 4.5 34.7 1.0 CE2 B:PHE84 4.7 38.5 1.0 C B:ILE103 4.7 36.9 1.0 CE1 B:PHE84 4.8 36.9 1.0 O B:HOH314 4.9 54.8 1.0 C1 B:GOL202 4.9 74.4 1.0

Zinc binding site 3 out of 4 in the Crystal Structure of Methanocaldococcus Jannaschii Selecase Mutant R36W


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of Methanocaldococcus Jannaschii Selecase Mutant R36W within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn201 b:51.3 occ:1.00 NE2 C:HIS69 1.9 56.6 1.0 NE2 C:HIS73 2.0 54.0 1.0 NE2 C:HIS80 2.3 58.9 1.0 O2 C:GOL202 2.4 80.9 1.0 CE1 C:HIS69 2.8 56.0 1.0 CD2 C:HIS69 3.0 57.1 1.0 CD2 C:HIS73 3.0 54.4 1.0 CE1 C:HIS73 3.0 54.1 1.0 CE1 C:HIS80 3.2 59.4 1.0 CD2 C:HIS80 3.3 59.3 1.0 C3 C:GOL202 3.3 82.7 1.0 C2 C:GOL202 3.4 82.4 1.0 ND1 C:HIS69 4.0 56.5 1.0 O1 C:GOL202 4.0 80.5 1.0 CG C:HIS69 4.0 55.3 1.0 CG C:HIS73 4.1 53.1 1.0 ND1 C:HIS73 4.1 55.1 1.0 CB D:PRO56 4.1 60.3 1.0 CZ C:PHE84 4.3 56.3 1.0 C1 C:GOL202 4.3 81.8 1.0 ND1 C:HIS80 4.3 60.8 1.0 CG C:HIS80 4.4 58.5 1.0 O D:PRO56 4.4 60.5 1.0 O C:HOH309 4.5 47.7 1.0 OE1 C:GLU70 4.7 67.8 1.0 O3 C:GOL202 4.7 83.1 1.0 C D:PRO56 4.8 59.7 1.0 CE2 C:PHE84 4.8 58.7 1.0 O C:HIS69 4.9 54.5 1.0 CE1 C:PHE84 5.0 57.4 1.0

Zinc binding site 4 out of 4 in the Crystal Structure of Methanocaldococcus Jannaschii Selecase Mutant R36W


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Crystal Structure of Methanocaldococcus Jannaschii Selecase Mutant R36W within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn201 b:41.8 occ:1.00 NE2 D:HIS80 1.9 42.4 1.0 NE2 D:HIS107 1.9 57.0 1.0 NE2 D:HIS69 2.0 44.4 1.0 NE2 D:HIS73 2.1 40.0 1.0 CE1 D:HIS80 2.8 43.9 1.0 CE1 D:HIS69 2.9 44.1 1.0 CD2 D:HIS107 2.9 59.3 1.0 CD2 D:HIS80 3.0 42.0 1.0 CE1 D:HIS107 3.0 58.0 1.0 CE1 D:HIS73 3.0 40.7 1.0 CD2 D:HIS69 3.1 44.2 1.0 CD2 D:HIS73 3.2 39.9 1.0 O D:ILE103 3.9 55.8 1.0 ND1 D:HIS80 4.0 45.0 1.0 ND1 D:HIS69 4.0 44.2 1.0 CG D:HIS107 4.0 60.1 1.0 CG D:HIS80 4.0 41.5 1.0 ND1 D:HIS107 4.1 61.2 1.0 CG D:HIS69 4.1 42.2 1.0 ND1 D:HIS73 4.2 42.2 1.0 CZ D:PHE84 4.2 37.1 1.0 CG D:HIS73 4.2 40.0 1.0 CB D:ILE103 4.5 54.2 1.0 C D:ILE103 4.6 57.5 1.0 CE2 D:PHE84 4.7 39.6 1.0 CE1 D:PHE84 4.8 38.0 1.0

M.Lopez-Pelegrin, N.Cerda-Costa, A.Cintas-Pedrola, F.Herranz-Trillo, P.Bernado, J.R.Peinado, J.L.Arolas, F.X.Gomis-Ruth. Multiple Stable Conformations Account For Reversible Concentration-Dependent Oligomerization and Autoinhibition of A Metamorphic Metallopeptidase Angew.Chem.Int.Ed.Engl. V. 53 10624 2014.
ISSN: ISSN 1433-7851
PubMed: 25159620
DOI: 10.1002/ANIE.201405727