Magnesium in PDB 8qfi: Room Temperature Crystal Structure of the Photoactivated Adenylate Cyclase Oapac After Blue Light Excitation at 1.8 Us Delay

The structure of Room Temperature Crystal Structure of the Photoactivated Adenylate Cyclase Oapac After Blue Light Excitation at 1.8 Us Delay, PDB code: 8qfi was solved by A.Chretien, M.F.Nagel, S.Botha, R.De Wijn, L.Brings, K.Doerner, H.Han, J.C.P.Koliyadu, R.Letrun, T.Sato, A.Round, C.Schmidt, R.Secareanu, D.Vonstetten, M.Vakili, A.Wrona, R.Bean, A.Mancuso, J.Schulz, A.R.Pearson, T.Kottke, K.Lorenzen, R.Schubert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.63 / 1.90
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	54.3, 145.8, 105.3, 90, 90, 90
R / Rfree (%)	30.6 / 33.9

The binding sites of Magnesium atom in the Room Temperature Crystal Structure of the Photoactivated Adenylate Cyclase Oapac After Blue Light Excitation at 1.8 Us Delay (pdb code 8qfi). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Room Temperature Crystal Structure of the Photoactivated Adenylate Cyclase Oapac After Blue Light Excitation at 1.8 Us Delay, PDB code: 8qfi:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Room Temperature Crystal Structure of the Photoactivated Adenylate Cyclase Oapac After Blue Light Excitation at 1.8 Us Delay


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Room Temperature Crystal Structure of the Photoactivated Adenylate Cyclase Oapac After Blue Light Excitation at 1.8 Us Delay within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:25.9 occ:1.00 OD1 A:ASP156 1.9 26.2 1.0 OD2 A:ASP200 2.1 29.0 1.0 O1B A:ATP402 2.1 24.9 0.7 O2A A:ATP402 2.2 25.1 0.7 O2G A:ATP402 2.2 25.4 0.7 O A:ILE157 2.3 28.8 1.0 O2A A:ATP402 2.6 27.2 0.3 O1B A:ATP402 2.7 28.8 0.3 O2G A:ATP402 2.7 25.9 0.3 H5'2 A:ATP402 3.0 37.0 0.3 CG A:ASP200 3.1 24.3 1.0 CG A:ASP156 3.1 28.2 1.0 PB A:ATP402 3.1 29.3 0.7 HH21 A:ARG283 3.2 27.9 1.0 O A:HOH501 3.2 27.4 1.0 OD1 A:ASP200 3.3 27.9 1.0 PA A:ATP402 3.4 25.0 0.7 PG A:ATP402 3.4 23.3 0.7 O3B A:ATP402 3.4 31.1 0.7 C A:ILE157 3.4 28.3 1.0 O3A A:ATP402 3.5 29.6 0.7 H5'2 A:ATP402 3.5 36.8 0.7 H A:PHE160 3.5 38.5 1.0 OD2 A:ASP156 3.6 30.7 1.0 HB3 A:PHE160 3.7 38.9 1.0 PB A:ATP402 3.7 27.6 0.3 MG A:MG404 3.8 30.5 1.0 C5' A:ATP402 3.8 30.8 0.3 PA A:ATP402 3.8 25.9 0.3 HB A:ILE157 3.9 36.1 1.0 H5'1 A:ATP402 3.9 37.0 0.3 NH2 A:ARG283 3.9 23.1 1.0 HB2 A:PHE160 3.9 38.9 1.0 O3B A:ATP402 3.9 30.1 0.3 PG A:ATP402 3.9 28.2 0.3 HH22 A:ARG283 4.0 27.9 1.0 N A:ILE157 4.0 24.1 1.0 O3A A:ATP402 4.0 28.5 0.3 H A:ILE157 4.0 29.1 1.0 H A:SER159 4.1 36.9 0.5 H A:SER159 4.1 36.9 0.5 CA A:ILE157 4.2 25.3 1.0 O1G A:ATP402 4.2 25.9 0.7 C5' A:ATP402 4.2 30.6 0.7 HA A:VAL158 4.2 35.0 1.0 CB A:PHE160 4.3 32.3 1.0 O5' A:ATP402 4.3 28.0 0.7 O5' A:ATP402 4.3 28.6 0.3 N A:PHE160 4.3 32.0 1.0 CB A:ASP156 4.4 24.5 1.0 C A:ASP156 4.4 27.9 1.0 O1A A:ATP402 4.4 24.2 0.7 CB A:ASP200 4.5 27.6 1.0 H5'1 A:ATP402 4.5 36.8 0.7 N A:VAL158 4.5 26.7 1.0 N A:SER159 4.5 30.6 1.0 O2B A:ATP402 4.5 28.9 0.7 CB A:ILE157 4.5 30.0 1.0 O3G A:ATP402 4.5 28.3 0.7 HB3 A:ASP156 4.5 29.5 1.0 O3G A:ATP402 4.6 30.6 0.3 HB2 A:ASP200 4.6 33.2 1.0 HG22 A:ILE157 4.7 27.8 1.0 CA A:VAL158 4.7 29.1 1.0 HB3 A:ASP200 4.8 33.2 1.0 CA A:ASP156 4.9 25.8 1.0 C A:VAL158 4.9 29.0 1.0 HA A:ASP156 4.9 31.0 1.0 HE A:ARG283 4.9 35.8 1.0 O A:ASP156 5.0 28.3 1.0 CA A:PHE160 5.0 34.7 1.0

Magnesium binding site 2 out of 2 in the Room Temperature Crystal Structure of the Photoactivated Adenylate Cyclase Oapac After Blue Light Excitation at 1.8 Us Delay


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Room Temperature Crystal Structure of the Photoactivated Adenylate Cyclase Oapac After Blue Light Excitation at 1.8 Us Delay within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg404 b:30.5 occ:1.00 OD2 A:ASP156 2.3 30.7 1.0 O A:HOH521 2.4 25.1 1.0 O2A A:ATP402 2.4 25.1 0.7 OD1 A:ASP200 2.4 27.9 1.0 O A:HOH550 2.6 26.6 1.0 O2A A:ATP402 2.7 27.2 0.3 CG A:ASP156 3.2 28.2 1.0 O A:HOH501 3.4 27.4 1.0 H5'2 A:ATP402 3.4 36.8 0.7 PA A:ATP402 3.4 25.0 0.7 H8 A:ATP402 3.4 37.3 0.3 H5'2 A:ATP402 3.4 37.0 0.3 O4' A:ATP402 3.5 30.8 0.7 OD1 A:ASP156 3.5 26.2 1.0 HB2 A:CYS201 3.5 31.9 1.0 CG A:ASP200 3.5 24.3 1.0 O5' A:ATP402 3.7 28.0 0.7 O1A A:ATP402 3.7 24.2 0.7 MG A:MG403 3.8 25.9 1.0 PA A:ATP402 3.8 25.9 0.3 O4' A:ATP402 3.8 31.3 0.3 O A:HOH553 3.9 34.2 1.0 H A:ASP200 3.9 31.5 1.0 C5' A:ATP402 3.9 30.6 0.7 OD2 A:ASP200 3.9 29.0 1.0 C8 A:ATP402 4.0 31.0 0.3 O5' A:ATP402 4.1 28.6 0.3 C5' A:ATP402 4.1 30.8 0.3 O1A A:ATP402 4.2 29.1 0.3 O A:ILE198 4.3 29.1 1.0 CB A:CYS201 4.3 26.5 1.0 C4' A:ATP402 4.3 29.7 0.7 HB3 A:CYS201 4.3 31.9 1.0 H8 A:ATP402 4.4 36.0 0.7 N9 A:ATP402 4.4 31.2 0.7 C8 A:ATP402 4.4 29.9 0.7 C1' A:ATP402 4.5 29.7 0.7 CB A:ASP156 4.5 24.5 1.0 HB2 A:ASP156 4.5 29.5 1.0 N7 A:ATP402 4.6 28.8 0.3 N A:ASP200 4.6 26.2 1.0 C4' A:ATP402 4.6 29.4 0.3 N9 A:ATP402 4.7 29.7 0.3 O2G A:ATP402 4.7 25.4 0.7 N A:CYS201 4.8 26.0 1.0 C A:ASP200 4.8 24.7 1.0 H5'1 A:ATP402 4.8 36.8 0.7 H4' A:ATP402 4.8 35.7 0.7 CB A:ASP200 4.8 27.6 1.0 O3A A:ATP402 4.8 29.6 0.7 H1' A:ATP402 4.8 35.8 0.7 C1' A:ATP402 4.9 31.1 0.3 H A:CYS201 4.9 31.2 1.0 HA3 A:GLY199 4.9 32.4 1.0 H5'1 A:ATP402 4.9 37.0 0.3 CA A:ASP200 5.0 27.5 1.0

A.Chretien, M.F.Nagel, S.Botha, R.De Wijn, L.Brings, K.Doerner, H.Han, J.C.P.Koliyadu, R.Letrun, T.Sato, A.Round, C.Schmidt, R.Secareanu, D.Von Stetten, M.Vakili, A.Wrona, R.Bean, A.Mancuso, J.Schulz, A.R.Pearson, T.Kottke, K.Lorenzen, R.Schubert. Light-Induced Trpin/Metout Switching During Bluf Domain Activation in Atp-Bound Photoactivatable Adenylate Cyclase Oapac To Be Published.