Zinc in PDB 4axh: Structure and Mechanism of the First Inverting Alkylsulfatase Specific For Secondary Alkylsulfatases

The structure of Structure and Mechanism of the First Inverting Alkylsulfatase Specific For Secondary Alkylsulfatases, PDB code: 4axh was solved by T.Knaus, M.Schober, K.Faber, P.Macheroux, U.G.Wagner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.59 / 2.70
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	141.980, 141.980, 119.680, 90.00, 90.00, 120.00
R / Rfree (%)	22.1 / 26.6

The binding sites of Zinc atom in the Structure and Mechanism of the First Inverting Alkylsulfatase Specific For Secondary Alkylsulfatases (pdb code 4axh). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Structure and Mechanism of the First Inverting Alkylsulfatase Specific For Secondary Alkylsulfatases, PDB code: 4axh:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Structure and Mechanism of the First Inverting Alkylsulfatase Specific For Secondary Alkylsulfatases


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure and Mechanism of the First Inverting Alkylsulfatase Specific For Secondary Alkylsulfatases within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn700 b:33.4 occ:1.00 NE2 A:HIS355 2.0 30.1 1.0 NE2 A:HIS184 2.0 33.5 1.0 O A:HOH2040 2.1 31.7 1.0 OD2 A:ASP310 2.1 24.5 1.0 OD2 A:ASP183 2.2 35.6 1.0 CD2 A:HIS355 2.9 30.3 1.0 CD2 A:HIS184 3.0 33.6 1.0 CE1 A:HIS355 3.0 30.3 1.0 CG A:ASP310 3.0 27.2 1.0 CE1 A:HIS184 3.0 32.9 1.0 CG A:ASP183 3.1 33.2 1.0 ZN A:ZN701 3.3 39.5 1.0 OD1 A:ASP310 3.3 28.5 1.0 OD1 A:ASP183 3.5 31.2 1.0 CG A:HIS355 4.0 29.5 1.0 O A:HOH2016 4.1 43.6 1.0 NE2 A:HIS179 4.1 23.3 1.0 ND1 A:HIS355 4.1 31.1 1.0 CG A:HIS184 4.1 31.4 1.0 ND1 A:HIS184 4.2 33.6 1.0 CE1 A:HIS179 4.3 23.5 1.0 CB A:ASP183 4.3 29.9 1.0 CB A:ASP310 4.4 24.6 1.0 CB A:ALA133 4.6 24.8 1.0 OE2 A:GLU291 4.7 29.9 1.0 O A:GLN354 4.9 32.9 1.0 ND1 A:HIS181 5.0 30.4 1.0

Zinc binding site 2 out of 4 in the Structure and Mechanism of the First Inverting Alkylsulfatase Specific For Secondary Alkylsulfatases


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Structure and Mechanism of the First Inverting Alkylsulfatase Specific For Secondary Alkylsulfatases within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn701 b:39.5 occ:1.00 O A:HOH2040 2.1 31.7 1.0 NE2 A:HIS179 2.1 23.3 1.0 ND1 A:HIS181 2.1 30.4 1.0 OE2 A:GLU291 2.2 29.9 1.0 OD2 A:ASP310 2.2 24.5 1.0 CD A:GLU291 2.9 25.1 1.0 CD2 A:HIS179 2.9 23.7 1.0 OE1 A:GLU291 3.0 37.6 1.0 CE1 A:HIS181 3.1 29.5 1.0 CG A:ASP310 3.2 27.2 1.0 CE1 A:HIS179 3.2 23.5 1.0 CG A:HIS181 3.2 28.2 1.0 ZN A:ZN700 3.3 33.4 1.0 CB A:HIS181 3.6 26.0 1.0 CB A:ASP310 3.7 24.6 1.0 NE2 A:HIS184 3.8 33.5 1.0 CD2 A:HIS184 4.0 33.6 1.0 O A:HOH2016 4.0 43.6 1.0 CG A:HIS179 4.1 24.1 1.0 OD1 A:ASP310 4.2 28.5 1.0 ND1 A:HIS179 4.2 24.9 1.0 NE2 A:HIS181 4.2 28.7 1.0 CD2 A:HIS181 4.3 28.6 1.0 CG A:GLU291 4.3 26.7 1.0 OD1 A:ASP183 4.4 31.2 1.0 OD2 A:ASP183 4.7 35.6 1.0 NE2 A:HIS355 4.9 30.1 1.0 CE1 A:HIS184 4.9 32.9 1.0 CG A:ASP183 5.0 33.2 1.0 NE2 A:HIS317 5.0 27.0 1.0

Zinc binding site 3 out of 4 in the Structure and Mechanism of the First Inverting Alkylsulfatase Specific For Secondary Alkylsulfatases


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Structure and Mechanism of the First Inverting Alkylsulfatase Specific For Secondary Alkylsulfatases within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn700 b:0.0 occ:1.00 NE2 B:HIS355 1.9 0.8 1.0 NE2 B:HIS184 2.0 0.1 1.0 OD2 B:ASP310 2.2 0.9 1.0 OD2 B:ASP183 2.2 0.3 1.0 CD2 B:HIS355 2.8 0.1 1.0 CE1 B:HIS355 3.0 0.5 1.0 CD2 B:HIS184 3.0 0.5 1.0 CE1 B:HIS184 3.0 0.7 1.0 CG B:ASP310 3.1 0.1 1.0 CG B:ASP183 3.1 1.0 1.0 ZN B:ZN701 3.2 89.5 1.0 OD1 B:ASP310 3.3 0.7 1.0 OD1 B:ASP183 3.5 0.1 1.0 CG B:HIS355 4.0 0.2 1.0 NE2 B:HIS179 4.1 0.2 1.0 ND1 B:HIS355 4.1 0.1 1.0 CG B:HIS184 4.2 0.8 1.0 ND1 B:HIS184 4.2 0.4 1.0 CE1 B:HIS179 4.3 0.1 1.0 CB B:ASP183 4.3 0.1 1.0 CB B:ASP310 4.4 91.2 1.0 CB B:ALA133 4.6 0.5 1.0 OE2 B:GLU291 4.7 68.1 1.0 O B:GLN354 4.9 0.5 1.0 ND1 B:HIS181 5.0 0.5 1.0

Zinc binding site 4 out of 4 in the Structure and Mechanism of the First Inverting Alkylsulfatase Specific For Secondary Alkylsulfatases


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Structure and Mechanism of the First Inverting Alkylsulfatase Specific For Secondary Alkylsulfatases within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn701 b:89.5 occ:1.00 NE2 B:HIS179 2.1 0.2 1.0 OD2 B:ASP310 2.1 0.9 1.0 OE2 B:GLU291 2.1 68.1 1.0 ND1 B:HIS181 2.2 0.5 1.0 CD B:GLU291 2.9 89.6 1.0 CD2 B:HIS179 3.0 0.6 1.0 OE1 B:GLU291 3.0 88.3 1.0 CE1 B:HIS181 3.1 0.9 1.0 CG B:ASP310 3.1 0.1 1.0 CE1 B:HIS179 3.2 0.1 1.0 ZN B:ZN700 3.2 0.0 1.0 CG B:HIS181 3.3 0.4 1.0 CB B:HIS181 3.7 0.6 1.0 CB B:ASP310 3.7 91.2 1.0 NE2 B:HIS184 3.8 0.1 1.0 CD2 B:HIS184 4.0 0.5 1.0 CG B:HIS179 4.1 0.8 1.0 OD1 B:ASP310 4.1 0.7 1.0 ND1 B:HIS179 4.2 0.2 1.0 NE2 B:HIS181 4.3 0.2 1.0 CG B:GLU291 4.3 86.0 1.0 CD2 B:HIS181 4.4 0.3 1.0 OD1 B:ASP183 4.5 0.1 1.0 OD2 B:ASP183 4.6 0.3 1.0 O B:HOH2007 4.7 51.6 1.0 NE2 B:HIS355 4.9 0.8 1.0 CE1 B:HIS184 4.9 0.7 1.0 NE2 B:HIS317 4.9 79.6 1.0 CG B:ASP183 5.0 1.0 1.0 O3 B:SO4800 5.0 85.3 1.0

T.Knaus, M.Schober, B.Kepplinger, M.Faccinelli, J.Pitzer, K.Faber, P.Macheroux, U.Wagner. Structure and Mechanism of An Inverting Alkylsulfatase From Pseudomonas Sp. DSM6611 Specific For Secondary Alkylsulfates. Febs J. V. 279 4374 2012.
ISSN: ISSN 1742-464X
PubMed: 23061549
DOI: 10.1111/FEBS.12027