Aluminium in PDB 1xlm: D254E, D256E Mutant of D-Xylose Isomerase Complexed with AL3 and Xylitol

All present enzymatic activity of D254E, D256E Mutant of D-Xylose Isomerase Complexed with AL3 and Xylitol:
5.3.1.5;

The structure of D254E, D256E Mutant of D-Xylose Isomerase Complexed with AL3 and Xylitol, PDB code: 1xlm was solved by T.Gerczei, Z.S.Bocskei, E.Szabo, G.Naray-Szabo, B.Asboth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 2.40
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	139.600, 140.700, 83.600, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 22.2

The binding sites of Aluminium atom in the D254E, D256E Mutant of D-Xylose Isomerase Complexed with AL3 and Xylitol (pdb code 1xlm). This binding sites where shown within 5.0 Angstroms radius around Aluminium atom.
In total 4 binding sites of Aluminium where determined in the D254E, D256E Mutant of D-Xylose Isomerase Complexed with AL3 and Xylitol, PDB code: 1xlm:
Jump to Aluminium binding site number: 1; 2; 3; 4;

Aluminium binding site 1 out of 4 in the D254E, D256E Mutant of D-Xylose Isomerase Complexed with AL3 and Xylitol


Mono view


Stereo pair view

A full contact list of Aluminium with other atoms in the Al binding site number 1 of D254E, D256E Mutant of D-Xylose Isomerase Complexed with AL3 and Xylitol within 5.0Å range: probe atom residue distance (Å) B Occ A:Al398 b:9.3 occ:1.00 OE2 A:GLU180 1.5 16.7 1.0 OD2 A:ASP292 2.1 11.7 1.0 O2 A:XYL400 2.1 19.0 1.0 O4 A:XYL400 2.3 19.4 1.0 OD2 A:ASP244 2.3 17.0 1.0 OE1 A:GLU216 2.5 16.3 1.0 CD A:GLU180 2.6 15.5 1.0 C4 A:XYL400 2.9 17.4 1.0 OE1 A:GLU180 3.1 14.0 1.0 CG A:ASP292 3.1 15.1 1.0 C2 A:XYL400 3.2 18.1 1.0 C3 A:XYL400 3.4 17.7 1.0 AL A:AL399 3.4 7.1 1.0 CG A:ASP244 3.5 16.0 1.0 CD A:GLU216 3.7 12.9 1.0 O3 A:XYL400 3.8 22.6 1.0 CB A:ASP292 3.9 16.3 1.0 CG A:GLU180 3.9 11.1 1.0 OD1 A:ASP292 4.0 20.0 1.0 OE2 A:GLU216 4.1 15.4 1.0 CB A:ASP244 4.2 14.7 1.0 C5 A:XYL400 4.2 19.7 1.0 CE1 A:HIS219 4.3 4.3 1.0 C1 A:XYL400 4.3 18.0 1.0 OD1 A:ASP244 4.5 19.8 1.0 NE2 A:HIS219 4.6 6.3 1.0 O1 A:XYL400 4.6 15.5 1.0 CG A:GLU216 4.9 9.4 1.0

Aluminium binding site 2 out of 4 in the D254E, D256E Mutant of D-Xylose Isomerase Complexed with AL3 and Xylitol


Mono view


Stereo pair view

A full contact list of Aluminium with other atoms in the Al binding site number 2 of D254E, D256E Mutant of D-Xylose Isomerase Complexed with AL3 and Xylitol within 5.0Å range: probe atom residue distance (Å) B Occ A:Al399 b:7.1 occ:1.00 OE2 A:GLU254 2.0 12.4 1.0 O2 A:XYL400 2.2 19.0 1.0 O1 A:XYL400 2.3 15.5 1.0 OE2 A:GLU216 2.4 15.4 1.0 NE2 A:HIS219 2.5 6.3 1.0 OE2 A:GLU256 2.7 17.8 1.0 C1 A:XYL400 2.9 18.0 1.0 OE1 A:GLU216 3.0 16.3 1.0 CD A:GLU216 3.1 12.9 1.0 C2 A:XYL400 3.1 18.1 1.0 CD A:GLU254 3.1 12.2 1.0 CE1 A:HIS219 3.3 4.3 1.0 OD2 A:ASP292 3.3 11.7 1.0 AL A:AL398 3.4 9.3 1.0 OE1 A:GLU254 3.5 13.6 1.0 CD2 A:HIS219 3.5 5.8 1.0 CD A:GLU256 3.7 16.8 1.0 OE2 A:GLU180 3.8 16.7 1.0 CG A:GLU256 4.1 13.5 1.0 C3 A:XYL400 4.3 17.7 1.0 CG A:ASP292 4.4 15.1 1.0 O3 A:XYL400 4.4 22.6 1.0 ND1 A:HIS219 4.4 6.5 1.0 CG A:GLU254 4.4 14.2 1.0 CG A:GLU216 4.5 9.4 1.0 CG A:HIS219 4.6 6.4 1.0 ND2 A:ASN246 4.6 9.6 1.0 OE1 A:GLU256 4.7 8.3 1.0 O4 A:XYL400 4.9 19.4 1.0 O A:ASP292 4.9 16.8 1.0 C4 A:XYL400 5.0 17.4 1.0 CD A:GLU180 5.0 15.5 1.0

Aluminium binding site 3 out of 4 in the D254E, D256E Mutant of D-Xylose Isomerase Complexed with AL3 and Xylitol


Mono view


Stereo pair view

A full contact list of Aluminium with other atoms in the Al binding site number 3 of D254E, D256E Mutant of D-Xylose Isomerase Complexed with AL3 and Xylitol within 5.0Å range: probe atom residue distance (Å) B Occ B:Al398 b:9.1 occ:1.00 OD2 B:ASP292 2.1 16.2 1.0 OD2 B:ASP244 2.2 18.9 1.0 O2 B:XYL400 2.2 19.8 1.0 OE1 B:GLU216 2.3 14.0 1.0 OE2 B:GLU180 2.3 14.0 1.0 O4 B:XYL400 2.3 20.9 1.0 C3 B:XYL400 3.0 22.1 1.0 CG B:ASP292 3.1 16.9 1.0 C4 B:XYL400 3.1 21.6 1.0 C2 B:XYL400 3.1 21.7 1.0 CD B:GLU180 3.2 13.7 1.0 OE1 B:GLU180 3.3 13.4 1.0 CG B:ASP244 3.4 17.8 1.0 AL B:AL399 3.5 8.2 1.0 CD B:GLU216 3.5 13.2 1.0 CB B:ASP292 3.8 15.0 1.0 OD1 B:ASP292 4.0 19.1 1.0 C5 B:XYL400 4.0 22.1 1.0 CB B:ASP244 4.1 14.4 1.0 OE2 B:GLU216 4.1 12.9 1.0 O3 B:XYL400 4.2 23.7 1.0 C1 B:XYL400 4.3 23.9 1.0 OD1 B:ASP244 4.3 23.5 1.0 CE1 B:HIS219 4.4 7.7 1.0 O1 B:XYL400 4.4 19.0 1.0 CG B:GLU180 4.6 12.2 1.0 NE2 B:HIS219 4.7 6.2 1.0 CG B:GLU216 4.7 8.6 1.0 ND2 B:ASN214 5.0 11.8 1.0 CB B:GLU216 5.0 7.8 1.0

Aluminium binding site 4 out of 4 in the D254E, D256E Mutant of D-Xylose Isomerase Complexed with AL3 and Xylitol


Mono view


Stereo pair view

A full contact list of Aluminium with other atoms in the Al binding site number 4 of D254E, D256E Mutant of D-Xylose Isomerase Complexed with AL3 and Xylitol within 5.0Å range: probe atom residue distance (Å) B Occ B:Al399 b:8.2 occ:1.00 O1 B:XYL400 2.1 19.0 1.0 OE2 B:GLU216 2.1 12.9 1.0 O2 B:XYL400 2.3 19.8 1.0 OE2 B:GLU254 2.3 11.1 1.0 NE2 B:HIS219 2.6 6.2 1.0 OE2 B:GLU256 2.6 14.4 1.0 C1 B:XYL400 2.8 23.9 1.0 CD B:GLU216 2.8 13.2 1.0 OE1 B:GLU216 2.8 14.0 1.0 C2 B:XYL400 3.1 21.7 1.0 OD2 B:ASP292 3.2 16.2 1.0 CE1 B:HIS219 3.3 7.7 1.0 CD B:GLU254 3.4 12.2 1.0 AL B:AL398 3.5 9.1 1.0 CD2 B:HIS219 3.6 8.6 1.0 CD B:GLU256 3.7 14.6 1.0 OE1 B:GLU254 3.7 11.4 1.0 C3 B:XYL400 3.8 22.1 1.0 CG B:GLU256 4.1 10.6 1.0 OE2 B:GLU180 4.1 14.0 1.0 CG B:GLU216 4.3 8.6 1.0 CG B:ASP292 4.3 16.9 1.0 O3 B:XYL400 4.5 23.7 1.0 ND1 B:HIS219 4.5 9.3 1.0 ND2 B:ASN246 4.6 11.4 1.0 CG B:HIS219 4.6 6.9 1.0 CG B:GLU254 4.7 14.2 1.0 OE1 B:GLU256 4.7 10.8 1.0 O B:ASP292 4.9 14.7 1.0 OD1 B:ASP292 5.0 19.1 1.0

T.Gerczei, Z.Bocskei, E.Szabo, B.Asboth, G.Naray-Szabo. Structure Determination and Refinement of the AL3+ Complex of the D254,256E Mutant of Arthrobacter D-Xylose Isomerase at 2.40 A Resolution. Further Evidence For Inhibitor-Induced Metal Ion Movement. Int.J.Biol.Macromol. V. 25 329 1999.
ISSN: ISSN 0141-8130
PubMed: 10456773
DOI: 10.1016/S0141-8130(99)00051-3