Magnesium in PDB 4kqw: The Structure of the Slackia Exigua Kari in Complex with Nadp

All present enzymatic activity of The Structure of the Slackia Exigua Kari in Complex with Nadp:
1.1.1.86;

The structure of The Structure of the Slackia Exigua Kari in Complex with Nadp, PDB code: 4kqw was solved by S.Brinkmann-Chen, T.Flock, J.K.B.Cahn, C.D.Snow, E.M.Brustad, J.A.Mcintosh, P.Meinhold, L.Zhang, F.H.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.98 / 1.39
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	52.205, 118.934, 62.158, 90.00, 101.17, 90.00
R / Rfree (%)	16 / 18.7

The binding sites of Magnesium atom in the The Structure of the Slackia Exigua Kari in Complex with Nadp (pdb code 4kqw). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the The Structure of the Slackia Exigua Kari in Complex with Nadp, PDB code: 4kqw:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the The Structure of the Slackia Exigua Kari in Complex with Nadp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of The Structure of the Slackia Exigua Kari in Complex with Nadp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg404 b:9.9 occ:1.00 O4 B:TLA401 2.0 10.2 1.0 OD2 A:ASP201 2.1 10.4 1.0 O B:HOH518 2.1 11.8 1.0 O A:HOH506 2.1 10.4 1.0 O3 B:TLA401 2.1 14.5 1.0 OE1 A:GLU205 2.2 11.2 1.0 C4 B:TLA401 2.9 12.4 1.0 C3 B:TLA401 2.9 24.1 1.0 CG A:ASP201 3.1 10.9 1.0 CD A:GLU205 3.2 11.7 1.0 OD1 A:ASP201 3.5 12.2 1.0 OE2 A:GLU205 3.5 12.0 1.0 MG A:MG405 3.5 20.1 1.0 O B:HOH559 3.9 19.5 1.0 O41 B:TLA401 4.1 13.7 1.0 C2 B:TLA401 4.1 27.0 1.0 OG B:SER262 4.2 10.5 1.0 O A:HOH503 4.2 12.3 1.0 C1 B:TLA401 4.3 28.8 1.0 NE2 A:HIS118 4.4 10.7 1.0 CE1 A:HIS118 4.4 10.3 1.0 CB A:ASP201 4.4 10.7 1.0 O A:HOH537 4.4 17.8 1.0 CG A:GLU205 4.6 12.8 1.0 O1 B:TLA401 4.6 50.9 1.0 O A:ASP201 4.6 9.2 1.0 CB B:ALA265 4.6 9.2 1.0 ND1 A:HIS118 4.6 10.5 1.0 O2D A:NAP401 4.6 10.4 1.0 O11 B:TLA401 4.7 26.7 1.0 CD2 A:HIS118 4.7 11.0 1.0 C A:ASP201 4.8 8.8 1.0 CG A:HIS118 4.8 10.3 1.0 O B:HOH951 4.8 32.7 1.0 C4N A:NAP401 5.0 14.3 1.0 CB A:GLU205 5.0 12.4 1.0

Magnesium binding site 2 out of 4 in the The Structure of the Slackia Exigua Kari in Complex with Nadp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of The Structure of the Slackia Exigua Kari in Complex with Nadp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg405 b:20.1 occ:1.00 O3 B:TLA401 1.9 14.5 1.0 OD1 A:ASP201 2.0 12.2 1.0 O B:HOH637 2.0 20.7 1.0 O B:HOH951 2.1 32.7 1.0 O A:HOH537 2.1 17.8 1.0 O B:HOH559 2.4 19.5 1.0 C3 B:TLA401 2.9 24.1 1.0 CG A:ASP201 3.0 10.9 1.0 C2 B:TLA401 3.2 27.0 1.0 O11 B:TLA401 3.2 26.7 1.0 OD2 A:ASP201 3.4 10.4 1.0 MG A:MG404 3.5 9.9 1.0 C1 B:TLA401 3.7 28.8 1.0 NZ A:LYS141 4.0 16.2 1.0 OE2 B:GLU241 4.0 23.0 1.0 OE1 B:GLU241 4.0 18.8 1.0 OE1 A:GLU205 4.0 11.2 1.0 O A:HOH503 4.1 12.3 1.0 O B:HOH518 4.2 11.8 1.0 C4 B:TLA401 4.2 12.4 1.0 CB A:ASP201 4.3 10.7 1.0 OE1 B:GLU237 4.3 18.3 1.0 CE A:LYS141 4.4 17.2 1.0 OE2 B:GLU237 4.4 19.9 1.0 O2 B:TLA401 4.4 40.9 1.0 CD B:GLU241 4.4 16.6 1.0 O A:PRO140 4.5 10.1 1.0 O4 B:TLA401 4.5 10.2 1.0 C5N A:NAP401 4.6 13.6 1.0 CA A:ASP201 4.6 10.5 1.0 C4N A:NAP401 4.6 14.3 1.0 O A:ASP201 4.7 9.2 1.0 O1 B:TLA401 4.8 50.9 1.0 CD B:GLU237 4.8 19.6 1.0 CA A:LYS141 4.9 10.4 1.0 CD A:LYS141 4.9 14.4 1.0 N A:GLY142 4.9 9.1 1.0

Magnesium binding site 3 out of 4 in the The Structure of the Slackia Exigua Kari in Complex with Nadp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of The Structure of the Slackia Exigua Kari in Complex with Nadp within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg404 b:9.8 occ:1.00 OD2 B:ASP201 2.0 10.6 1.0 O4 A:TLA402 2.0 11.5 1.0 O B:HOH529 2.0 11.2 1.0 O B:HOH504 2.1 11.2 1.0 O3 A:TLA402 2.2 14.0 1.0 OE1 B:GLU205 2.2 11.3 1.0 C4 A:TLA402 2.9 13.8 1.0 C3 A:TLA402 2.9 22.6 1.0 CG B:ASP201 3.1 9.7 1.0 CD B:GLU205 3.2 11.9 1.0 OD1 B:ASP201 3.5 11.6 1.0 OE2 B:GLU205 3.5 12.0 1.0 MG B:MG405 3.5 19.2 1.0 O A:HOH551 3.9 20.0 1.0 O41 A:TLA402 4.1 14.0 1.0 C2 A:TLA402 4.2 28.4 1.0 OG A:SER262 4.2 10.2 1.0 O B:HOH512 4.2 11.8 1.0 C1 A:TLA402 4.3 26.7 1.0 CB B:ASP201 4.3 10.3 1.0 NE2 B:HIS118 4.4 10.3 1.0 CE1 B:HIS118 4.4 9.4 1.0 O B:HOH604 4.5 18.3 1.0 O B:ASP201 4.6 8.6 1.0 CG B:GLU205 4.6 12.3 1.0 ND1 B:HIS118 4.6 9.9 1.0 O11 A:TLA402 4.6 45.2 1.0 CB A:ALA265 4.6 8.8 1.0 O2D B:NAP402 4.6 10.1 1.0 CD2 B:HIS118 4.6 10.9 1.0 O1 A:TLA402 4.7 25.9 1.0 CG B:HIS118 4.7 9.1 1.0 C B:ASP201 4.8 9.7 1.0 O A:HOH713 4.9 32.0 1.0 C4N B:NAP402 4.9 14.8 1.0 CB B:GLU205 5.0 12.6 1.0

Magnesium binding site 4 out of 4 in the The Structure of the Slackia Exigua Kari in Complex with Nadp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of The Structure of the Slackia Exigua Kari in Complex with Nadp within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg405 b:19.2 occ:1.00 O3 A:TLA402 1.8 14.0 1.0 OD1 B:ASP201 1.9 11.6 1.0 O A:HOH554 2.0 20.3 1.0 O A:HOH713 2.1 32.0 1.0 O B:HOH604 2.2 18.3 1.0 O A:HOH551 2.3 20.0 1.0 CG B:ASP201 2.9 9.7 1.0 C3 A:TLA402 3.0 22.6 1.0 C2 A:TLA402 3.2 28.4 1.0 O1 A:TLA402 3.2 25.9 1.0 OD2 B:ASP201 3.4 10.6 1.0 MG B:MG404 3.5 9.8 1.0 C1 A:TLA402 3.7 26.7 1.0 NZ B:LYS141 3.9 16.1 1.0 OE1 A:GLU241 4.0 18.9 1.0 OE1 B:GLU205 4.0 11.3 1.0 OE2 A:GLU241 4.1 21.2 1.0 O B:HOH512 4.1 11.8 1.0 O B:HOH529 4.2 11.2 1.0 CB B:ASP201 4.2 10.3 1.0 C4 A:TLA402 4.3 13.8 1.0 OE1 A:GLU237 4.3 17.3 1.0 O2 A:TLA402 4.4 42.4 1.0 OE2 A:GLU237 4.4 18.7 1.0 CD A:GLU241 4.5 14.7 1.0 O4 A:TLA402 4.5 11.5 1.0 CE B:LYS141 4.5 16.6 1.0 O B:PRO140 4.5 10.4 1.0 CA B:ASP201 4.6 8.7 1.0 C4N B:NAP402 4.6 14.8 1.0 C5N B:NAP402 4.6 13.5 1.0 O B:ASP201 4.7 8.6 1.0 O11 A:TLA402 4.8 45.2 1.0 CD A:GLU237 4.8 18.6 1.0 CD B:LYS141 4.8 13.2 1.0 CA B:LYS141 4.9 9.7 1.0 N B:GLY142 5.0 9.1 1.0

S.Brinkmann-Chen, T.Flock, J.K.Cahn, C.D.Snow, E.M.Brustad, J.A.Mcintosh, P.Meinhold, L.Zhang, F.H.Arnold. General Approach to Reversing Ketol-Acid Reductoisomerase Cofactor Dependence From Nadph to Nadh. Proc.Natl.Acad.Sci.Usa V. 110 10946 2013.
ISSN: ISSN 0027-8424
PubMed: 23776225
DOI: 10.1073/PNAS.1306073110