Magnesium in PDB 5rw1: Pandda Analysis Group Deposition of Ground-State Model of DHTKD1

All present enzymatic activity of Pandda Analysis Group Deposition of Ground-State Model of DHTKD1:
1.2.4.2;

The structure of Pandda Analysis Group Deposition of Ground-State Model of DHTKD1, PDB code: 5rw1 was solved by G.A.Bezerra, W.R.Foster, H.J.Bailey, L.Shrestha, T.Krojer, J.Brandao-Neto, A.Douangamath, N.Burgess-Brown, F.Von Delft, C.H.Arrowsmith, A.Edwards, C.Bountra, W.W.Yue, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	64.48 / 1.52
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	78.139, 147.337, 87.637, 90.00, 102.78, 90.00
R / Rfree (%)	16.4 / 19

The binding sites of Magnesium atom in the Pandda Analysis Group Deposition of Ground-State Model of DHTKD1 (pdb code 5rw1). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Pandda Analysis Group Deposition of Ground-State Model of DHTKD1, PDB code: 5rw1:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Pandda Analysis Group Deposition of Ground-State Model of DHTKD1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Pandda Analysis Group Deposition of Ground-State Model of DHTKD1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg902 b:8.7 occ:1.00 OD1 A:ASP312 2.0 8.9 1.0 O3B A:TPP901 2.0 8.4 1.0 O2A A:TPP901 2.1 6.7 1.0 O A:LEU347 2.1 8.9 1.0 OD1 A:ASN345 2.1 8.2 1.0 O A:HOH1164 2.2 6.4 1.0 CG A:ASN345 3.1 8.9 1.0 CG A:ASP312 3.1 8.9 1.0 PA A:TPP901 3.2 7.3 1.0 PB A:TPP901 3.2 8.5 1.0 C A:LEU347 3.3 11.4 1.0 O3A A:TPP901 3.3 7.7 1.0 ND2 A:ASN345 3.4 9.2 1.0 OD2 A:ASP312 3.7 10.7 1.0 O1B A:TPP901 3.8 8.2 1.0 O7 A:TPP901 3.9 7.5 1.0 N A:ASP312 4.0 7.1 1.0 N A:LEU347 4.1 11.4 1.0 N A:GLY348 4.1 9.6 1.0 CA A:GLY348 4.2 9.5 1.0 O A:HOH1372 4.2 7.9 1.0 CA A:LEU347 4.3 12.4 1.0 N A:ASN345 4.3 10.7 1.0 O A:VAL343 4.3 9.6 1.0 CB A:ASP312 4.4 8.2 1.0 N A:ALA313 4.4 7.9 1.0 O1A A:TPP901 4.4 7.2 1.0 CB A:ASN345 4.4 10.5 1.0 O2B A:TPP901 4.5 8.7 1.0 N A:GLN346 4.6 10.1 1.0 CA A:ASP312 4.6 7.3 1.0 CA A:ASN345 4.7 10.1 1.0 C A:ASN345 4.7 11.1 1.0 CA A:GLY311 4.8 7.8 1.0 C A:GLY311 4.8 7.4 1.0 CD2 A:LEU347 4.9 21.2 1.0

Magnesium binding site 2 out of 3 in the Pandda Analysis Group Deposition of Ground-State Model of DHTKD1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Pandda Analysis Group Deposition of Ground-State Model of DHTKD1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg903 b:9.8 occ:1.00 O B:HOH1319 2.0 7.8 1.0 O A:HOH1323 2.1 6.1 1.0 OE1 B:GLU620 2.1 7.8 1.0 OE1 A:GLU620 2.1 7.2 1.0 O B:HOH1178 2.2 8.4 1.0 O A:HOH1152 2.2 8.8 1.0 CD B:GLU620 3.1 8.4 1.0 CD A:GLU620 3.1 8.7 1.0 OE2 B:GLU620 3.5 9.2 1.0 OE2 A:GLU620 3.5 8.7 1.0 O B:HOH1392 4.2 8.8 1.0 O A:HOH1346 4.2 8.4 1.0 O A:GLY650 4.3 7.4 1.0 O B:GLY650 4.3 8.4 1.0 CG B:GLU620 4.4 8.3 1.0 CG A:GLU620 4.4 8.2 1.0 OE2 A:GLU323 4.5 8.6 1.0 OE2 B:GLU323 4.5 9.3 1.0 CB B:GLU620 4.5 7.9 1.0 CB A:GLU620 4.5 7.8 1.0 O B:HOH1409 4.7 9.6 1.0 O A:HOH1392 4.7 10.1 1.0

Magnesium binding site 3 out of 3 in the Pandda Analysis Group Deposition of Ground-State Model of DHTKD1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Pandda Analysis Group Deposition of Ground-State Model of DHTKD1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg902 b:11.0 occ:1.00 O2B B:TPP901 2.0 8.6 1.0 OD1 B:ASP312 2.0 11.2 1.0 O2A B:TPP901 2.0 9.5 1.0 OD1 B:ASN345 2.1 11.2 1.0 O B:HOH1113 2.1 12.9 1.0 O B:LEU347 2.1 12.5 1.0 CG B:ASN345 3.1 11.5 1.0 PA B:TPP901 3.1 10.8 1.0 PB B:TPP901 3.1 10.7 1.0 CG B:ASP312 3.1 10.9 1.0 O3A B:TPP901 3.3 9.3 1.0 C B:LEU347 3.3 12.8 1.0 ND2 B:ASN345 3.5 11.8 1.0 OD2 B:ASP312 3.7 11.9 1.0 O3B B:TPP901 3.7 9.8 1.0 O7 B:TPP901 3.9 9.6 1.0 N B:ASP312 4.0 9.9 1.0 N B:GLY348 4.2 11.1 1.0 O B:HOH1255 4.2 9.6 1.0 N B:LEU347 4.2 14.7 1.0 CA B:GLY348 4.2 10.9 1.0 O B:VAL343 4.3 14.0 1.0 N B:ASN345 4.3 13.2 1.0 CB B:ASP312 4.4 10.4 1.0 CA B:LEU347 4.4 15.0 1.0 O1A B:TPP901 4.4 9.9 1.0 N B:ALA313 4.4 9.0 1.0 O1B B:TPP901 4.4 10.3 1.0 CB B:ASN345 4.4 11.5 1.0 N B:GLN346 4.7 12.5 1.0 CA B:ASP312 4.7 10.1 1.0 CA B:ASN345 4.7 12.2 1.0 C B:ASN345 4.8 12.4 1.0 CA B:GLY311 4.8 11.6 1.0 C B:GLY311 4.8 10.8 1.0 CB B:LEU347 5.0 18.7 1.0

G.A.Bezerra, W.R.Foster, H.J.Bailey, L.Shrestha, T.Krojer, J.Brandao-Neto, A.Douangamath, N.Burgess-Brown, F.Von Delft, C.H.Arrowsmith, A.Edwards, C.Bountra, W.W.Yue. Pandda Analysis Group Deposition of Ground-State Model To Be Published.