Magnesium in PDB 4mpo: 1.90 A Resolution Structure of CT771 From Chlamydia Trachomatis Bound to Hydrolyzed AP4A Products

The structure of 1.90 A Resolution Structure of CT771 From Chlamydia Trachomatis Bound to Hydrolyzed AP4A Products, PDB code: 4mpo was solved by M.L.Barta, S.Lovell, K.P.Battaile, P.S.Hefty, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.63 / 1.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	182.528, 102.813, 65.363, 90.00, 94.03, 90.00
R / Rfree (%)	20.3 / 25

The structure of 1.90 A Resolution Structure of CT771 From Chlamydia Trachomatis Bound to Hydrolyzed AP4A Products also contains other interesting chemical elements:

Chlorine

(Cl)

5 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 27;

Binding sites:

The binding sites of Magnesium atom in the 1.90 A Resolution Structure of CT771 From Chlamydia Trachomatis Bound to Hydrolyzed AP4A Products (pdb code 4mpo). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 27 binding sites of Magnesium where determined in the 1.90 A Resolution Structure of CT771 From Chlamydia Trachomatis Bound to Hydrolyzed AP4A Products, PDB code: 4mpo:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Magnesium binding site 1 out of 27 in the 1.90 A Resolution Structure of CT771 From Chlamydia Trachomatis Bound to Hydrolyzed AP4A Products


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of 1.90 A Resolution Structure of CT771 From Chlamydia Trachomatis Bound to Hydrolyzed AP4A Products within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg204 b:45.9 occ:1.00 OE2 A:GLU111 2.0 50.5 1.0 O1 A:PO4203 2.1 48.4 1.0 O A:HOH304 2.1 45.8 1.0 OE2 A:GLU63 2.1 46.2 1.0 O2 A:PO4203 2.2 47.5 1.0 OE1 A:GLU59 2.2 46.5 1.0 P A:PO4203 2.6 56.3 1.0 CD A:GLU111 2.8 51.9 1.0 MG A:MG205 2.9 44.0 1.0 OE1 A:GLU111 3.0 48.8 1.0 CD A:GLU63 3.1 43.8 1.0 CD A:GLU59 3.3 48.1 1.0 CG A:GLU63 3.4 45.2 1.0 O3 A:PO4203 3.7 54.7 1.0 OE2 A:GLU59 3.7 47.9 1.0 O4 A:PO4203 3.8 47.8 1.0 MG A:MG206 3.8 49.3 1.0 O A:LYS43 3.9 38.5 1.0 CG A:GLU111 4.2 51.7 1.0 OE1 A:GLU63 4.2 48.2 1.0 O A:HOH310 4.5 50.1 1.0 OE1 A:GLU62 4.5 49.0 1.0 CG A:GLU59 4.6 39.7 1.0 O A:HOH303 4.6 45.9 1.0 O A:HOH349 4.7 43.5 1.0 CA A:GLY44 4.7 40.2 1.0 CB A:GLU59 4.9 43.6 1.0 C A:LYS43 4.9 43.6 1.0 CB A:GLU111 4.9 47.2 1.0 CB A:GLU63 5.0 48.7 1.0

Magnesium binding site 2 out of 27 in the 1.90 A Resolution Structure of CT771 From Chlamydia Trachomatis Bound to Hydrolyzed AP4A Products


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of 1.90 A Resolution Structure of CT771 From Chlamydia Trachomatis Bound to Hydrolyzed AP4A Products within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg205 b:44.0 occ:1.00 OE2 A:GLU63 2.0 46.2 1.0 O A:LYS43 2.1 38.5 1.0 O2 A:PO4203 2.1 47.5 1.0 O A:HOH349 2.1 43.5 1.0 OE1 A:GLU111 2.2 48.8 1.0 O A:HOH303 2.2 45.9 1.0 MG A:MG204 2.9 45.9 1.0 CD A:GLU63 3.0 43.8 1.0 CD A:GLU111 3.2 51.9 1.0 C A:LYS43 3.3 43.6 1.0 OE1 A:GLU63 3.4 48.2 1.0 P A:PO4203 3.5 56.3 1.0 OE2 A:GLU111 3.5 50.5 1.0 O3 A:PO4203 4.0 54.7 1.0 OE1 A:GLU59 4.0 46.5 1.0 CA A:GLY44 4.0 40.2 1.0 O A:HOH333 4.0 49.1 1.0 N A:GLY44 4.1 41.2 1.0 N A:LYS43 4.1 43.1 1.0 O A:HOH329 4.2 44.9 1.0 O1 A:PO4203 4.2 48.4 1.0 CA A:LYS43 4.3 37.7 1.0 CG A:GLU63 4.4 45.2 1.0 CG A:LYS43 4.5 41.7 1.0 CG A:GLU111 4.5 51.7 1.0 CL A:CL201 4.5 52.1 1.0 O4 A:PO4203 4.5 47.8 1.0 CD A:GLU59 4.8 48.1 1.0 O A:HOH304 4.9 45.8 1.0 CB A:GLU111 4.9 47.2 1.0

Magnesium binding site 3 out of 27 in the 1.90 A Resolution Structure of CT771 From Chlamydia Trachomatis Bound to Hydrolyzed AP4A Products


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of 1.90 A Resolution Structure of CT771 From Chlamydia Trachomatis Bound to Hydrolyzed AP4A Products within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg206 b:49.3 occ:1.00 OE2 A:GLU59 2.0 47.9 1.0 O A:HOH310 2.0 50.1 1.0 O A:HOH321 2.1 53.0 1.0 O A:HOH315 2.1 50.1 1.0 O4 A:PO4203 2.2 47.8 1.0 O1 A:PO4203 2.3 48.4 1.0 P A:PO4203 2.8 56.3 1.0 CD A:GLU59 3.0 48.1 1.0 OE1 A:GLU59 3.4 46.5 1.0 MG A:MG204 3.8 45.9 1.0 O2 A:PO4203 3.8 47.5 1.0 O3 A:PO4203 3.9 54.7 1.0 N A:HIS45 4.1 45.5 1.0 NH1 A:ARG58 4.1 51.3 1.0 O A:HIS45 4.1 48.9 1.0 OE1 A:GLU62 4.3 49.0 1.0 CG A:GLU59 4.4 39.7 1.0 O A:HOH304 4.4 45.8 1.0 CA A:GLY44 4.8 40.2 1.0 ND1 A:HIS45 4.8 64.6 1.0 CB A:HIS45 4.8 50.2 1.0 CA A:HIS45 4.9 46.9 1.0 NH2 A:ARG58 4.9 48.4 1.0 C A:GLY44 4.9 43.8 1.0 C A:HIS45 4.9 49.9 1.0 CZ A:ARG58 5.0 45.6 1.0

Magnesium binding site 4 out of 27 in the 1.90 A Resolution Structure of CT771 From Chlamydia Trachomatis Bound to Hydrolyzed AP4A Products


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of 1.90 A Resolution Structure of CT771 From Chlamydia Trachomatis Bound to Hydrolyzed AP4A Products within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg204 b:50.9 occ:1.00 O1 B:PO4203 1.9 52.1 1.0 O B:HOH304 2.1 51.6 1.0 OE2 B:GLU111 2.1 49.8 1.0 OE1 B:GLU59 2.2 49.8 1.0 O2 B:PO4203 2.2 50.7 1.0 OE2 B:GLU63 2.3 46.2 1.0 P B:PO4203 2.5 63.8 1.0 CD B:GLU111 2.9 61.7 1.0 OE1 B:GLU111 3.0 60.7 1.0 MG B:MG205 3.1 47.1 1.0 CD B:GLU59 3.2 55.8 1.0 CD B:GLU63 3.2 48.1 1.0 CG B:GLU63 3.5 48.3 1.0 OE2 B:GLU59 3.5 53.2 1.0 MG B:MG206 3.6 58.2 1.0 O4 B:PO4203 3.6 52.2 1.0 O3 B:PO4203 3.7 61.2 1.0 O B:LYS43 4.0 40.0 1.0 O B:HOH318 4.3 67.1 1.0 O B:HOH336 4.3 53.2 1.0 OE1 B:GLU62 4.3 53.8 1.0 CG B:GLU111 4.4 62.2 1.0 OE1 B:GLU63 4.4 47.8 1.0 CG B:GLU59 4.5 50.6 1.0 CA B:GLY44 4.6 47.0 1.0 CB B:GLU59 4.8 46.9 1.0 O B:HOH338 4.8 45.9 1.0 O B:HOH307 4.8 47.2 1.0 C B:LYS43 4.9 52.0 1.0

Magnesium binding site 5 out of 27 in the 1.90 A Resolution Structure of CT771 From Chlamydia Trachomatis Bound to Hydrolyzed AP4A Products


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of 1.90 A Resolution Structure of CT771 From Chlamydia Trachomatis Bound to Hydrolyzed AP4A Products within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg205 b:47.1 occ:1.00 OE2 B:GLU63 2.0 46.2 1.0 O B:HOH338 2.0 45.9 1.0 O2 B:PO4203 2.1 50.7 1.0 O B:HOH307 2.1 47.2 1.0 O B:LYS43 2.2 40.0 1.0 OE1 B:GLU111 2.2 60.7 1.0 CD B:GLU63 3.0 48.1 1.0 MG B:MG204 3.1 50.9 1.0 CD B:GLU111 3.3 61.7 1.0 OE1 B:GLU63 3.4 47.8 1.0 C B:LYS43 3.4 52.0 1.0 P B:PO4203 3.6 63.8 1.0 OE2 B:GLU111 3.7 49.8 1.0 CA B:GLY44 4.0 47.0 1.0 O3 B:PO4203 4.2 61.2 1.0 N B:GLY44 4.2 42.1 1.0 O B:HOH321 4.2 54.4 1.0 OE1 B:GLU59 4.2 49.8 1.0 N B:LYS43 4.2 45.3 1.0 O1 B:PO4203 4.3 52.1 1.0 CG B:GLU63 4.4 48.3 1.0 CA B:LYS43 4.4 44.4 1.0 CG B:LYS43 4.5 47.3 1.0 CL B:CL201 4.5 56.6 1.0 O4 B:PO4203 4.6 52.2 1.0 CG B:GLU111 4.6 62.2 1.0 CB B:GLU111 4.9 59.3 1.0 O B:HOH304 5.0 51.6 1.0

Magnesium binding site 6 out of 27 in the 1.90 A Resolution Structure of CT771 From Chlamydia Trachomatis Bound to Hydrolyzed AP4A Products


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of 1.90 A Resolution Structure of CT771 From Chlamydia Trachomatis Bound to Hydrolyzed AP4A Products within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg206 b:58.2 occ:1.00 O4 B:PO4203 2.1 52.2 1.0 O1 B:PO4203 2.1 52.1 1.0 O B:HOH335 2.1 67.1 1.0 O B:HOH305 2.1 61.4 1.0 OE2 B:GLU59 2.1 53.2 1.0 O B:HOH336 2.1 53.2 1.0 P B:PO4203 2.6 63.8 1.0 CD B:GLU59 3.2 55.8 1.0 OE1 B:GLU59 3.5 49.8 1.0 O3 B:PO4203 3.6 61.2 1.0 MG B:MG204 3.6 50.9 1.0 O2 B:PO4203 3.8 50.7 1.0 O B:HOH318 4.0 67.1 1.0 N B:HIS45 4.1 58.4 1.0 OE1 B:GLU62 4.2 53.8 1.0 NH1 B:ARG58 4.2 54.5 1.0 O B:HOH304 4.2 51.6 1.0 O B:HIS45 4.3 58.7 1.0 CG B:GLU59 4.5 50.6 1.0 CA B:GLY44 4.7 47.0 1.0 ND1 B:HIS45 4.9 67.2 1.0 OE2 B:GLU111 4.9 49.8 1.0 CB B:HIS45 4.9 60.1 1.0 CA B:HIS45 4.9 57.9 1.0 C B:GLY44 4.9 53.4 1.0 NH2 B:ARG58 5.0 52.4 1.0

Magnesium binding site 7 out of 27 in the 1.90 A Resolution Structure of CT771 From Chlamydia Trachomatis Bound to Hydrolyzed AP4A Products


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 7 of 1.90 A Resolution Structure of CT771 From Chlamydia Trachomatis Bound to Hydrolyzed AP4A Products within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg201 b:43.7 occ:1.00 O2 C:PO4203 1.9 37.0 1.0 OE2 C:GLU63 2.1 40.5 1.0 O C:LYS43 2.1 39.1 1.0 O C:HOH304 2.1 50.0 1.0 O C:HOH335 2.1 44.8 1.0 OE1 C:GLU111 2.2 35.4 0.6 CD C:GLU63 3.0 44.0 1.0 CD C:GLU111 3.0 47.8 0.6 P C:PO4203 3.1 51.7 1.0 MG C:MG205 3.1 43.0 1.0 OE2 C:GLU111 3.2 43.8 0.6 C C:LYS43 3.3 41.0 1.0 O4 C:PO4203 3.3 51.3 1.0 OE1 C:GLU63 3.4 45.5 1.0 OE1 C:GLU111 3.8 41.5 0.5 OE1 C:GLU59 3.9 39.0 1.0 CA C:GLY44 4.0 39.7 1.0 O3 C:PO4203 4.1 50.4 1.0 N C:LYS43 4.1 42.0 1.0 N C:GLY44 4.1 42.1 1.0 O1 C:PO4203 4.2 49.1 1.0 CA C:LYS43 4.3 41.9 1.0 O C:HOH319 4.4 55.0 1.0 CG C:GLU63 4.4 38.9 1.0 CG C:GLU111 4.5 56.5 0.6 CG C:LYS43 4.5 45.6 1.0 CE1 C:HIS33 4.6 57.4 1.0 CD C:GLU111 4.6 49.6 0.5 O C:HOH333 4.6 44.3 1.0 O C:HOH339 4.7 44.0 1.0 ND1 C:HIS33 4.8 65.6 1.0 CD C:GLU59 4.9 47.6 1.0 O C:HOH321 4.9 56.9 1.0

Magnesium binding site 8 out of 27 in the 1.90 A Resolution Structure of CT771 From Chlamydia Trachomatis Bound to Hydrolyzed AP4A Products


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 8 of 1.90 A Resolution Structure of CT771 From Chlamydia Trachomatis Bound to Hydrolyzed AP4A Products within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg202 b:59.2 occ:1.00 O3 C:PO4203 1.9 50.4 1.0 O C:HOH306 2.1 56.2 1.0 O C:HOH333 2.1 44.3 1.0 O C:HOH336 2.1 54.8 1.0 O C:HOH337 2.1 46.9 1.0 OE2 C:GLU111 2.2 45.6 0.5 MG C:MG206 3.0 48.0 1.0 P C:PO4203 3.0 51.7 1.0 O1 C:PO4203 3.1 49.1 1.0 CD C:GLU111 3.3 49.6 0.5 OE2 C:GLU111 3.4 43.8 0.6 O2 C:PO4203 3.6 37.0 1.0 MG C:MG205 3.7 43.0 1.0 OE1 C:GLU111 3.7 41.5 0.5 O C:HOH308 3.9 49.3 1.0 O4 C:PO4203 4.2 51.3 1.0 CD C:GLU111 4.2 47.8 0.6 O C:HOH324 4.4 45.2 1.0 O C:HOH338 4.5 49.5 1.0 CG C:GLU111 4.6 53.4 0.5 CG C:GLU111 4.8 56.5 0.6 OE2 C:GLU59 4.9 44.3 1.0 OE1 C:GLU59 4.9 39.0 1.0

Magnesium binding site 9 out of 27 in the 1.90 A Resolution Structure of CT771 From Chlamydia Trachomatis Bound to Hydrolyzed AP4A Products


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 9 of 1.90 A Resolution Structure of CT771 From Chlamydia Trachomatis Bound to Hydrolyzed AP4A Products within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg205 b:43.0 occ:1.00 O C:HOH333 2.0 44.3 1.0 O C:HOH324 2.1 45.2 1.0 OE2 C:GLU63 2.1 40.5 1.0 OE1 C:GLU59 2.1 39.0 1.0 O2 C:PO4203 2.1 37.0 1.0 OE2 C:GLU111 2.1 43.8 0.6 OE1 C:GLU111 2.3 41.5 0.5 CD C:GLU63 3.0 44.0 1.0 MG C:MG201 3.1 43.7 1.0 CD C:GLU111 3.2 47.8 0.6 CD C:GLU59 3.2 47.6 1.0 P C:PO4203 3.2 51.7 1.0 CD C:GLU111 3.2 49.6 0.5 CG C:GLU63 3.3 38.9 1.0 MG C:MG206 3.5 48.0 1.0 OE2 C:GLU111 3.5 45.6 0.5 O1 C:PO4203 3.6 49.1 1.0 OE1 C:GLU111 3.6 35.4 0.6 OE2 C:GLU59 3.6 44.3 1.0 MG C:MG202 3.7 59.2 1.0 O3 C:PO4203 3.7 50.4 1.0 O C:LYS43 4.0 39.1 1.0 OE1 C:GLU63 4.2 45.5 1.0 OE1 C:GLU62 4.3 53.1 1.0 CG C:GLU111 4.5 56.5 0.6 O C:HOH308 4.5 49.3 1.0 CG C:GLU59 4.5 37.1 1.0 O4 C:PO4203 4.5 51.3 1.0 CG C:GLU111 4.6 53.4 0.5 CB C:GLU59 4.7 40.6 1.0 CA C:GLY44 4.7 39.7 1.0 O C:HOH306 4.8 56.2 1.0 O C:HOH304 4.8 50.0 1.0 O C:HOH337 4.8 46.9 1.0 CB C:GLU63 4.9 47.4 1.0 C C:LYS43 4.9 41.0 1.0 O C:HOH335 4.9 44.8 1.0 CB C:GLU111 5.0 59.7 0.5 CB C:GLU111 5.0 59.8 0.6

Magnesium binding site 10 out of 27 in the 1.90 A Resolution Structure of CT771 From Chlamydia Trachomatis Bound to Hydrolyzed AP4A Products


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 10 of 1.90 A Resolution Structure of CT771 From Chlamydia Trachomatis Bound to Hydrolyzed AP4A Products within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg206 b:48.0 occ:1.00 O1 C:PO4203 2.0 49.1 1.0 O C:HOH333 2.0 44.3 1.0 O C:HOH338 2.0 49.5 1.0 O C:HOH308 2.1 49.3 1.0 OE2 C:GLU59 2.1 44.3 1.0 O C:HOH337 2.2 46.9 1.0 MG C:MG202 3.0 59.2 1.0 CD C:GLU59 3.0 47.6 1.0 P C:PO4203 3.1 51.7 1.0 OE1 C:GLU59 3.2 39.0 1.0 MG C:MG205 3.5 43.0 1.0 O3 C:PO4203 3.5 50.4 1.0 O2 C:PO4203 3.7 37.0 1.0 O C:HOH306 3.8 56.2 1.0 N C:HIS45 4.1 45.5 1.0 OE2 C:GLU47 4.2 70.5 1.0 NH1 C:ARG58 4.2 48.3 1.0 O C:HOH324 4.2 45.2 1.0 OE1 C:GLU62 4.2 53.1 1.0 O C:HIS45 4.3 47.7 1.0 CG C:GLU59 4.4 37.1 1.0 CA C:GLY44 4.4 39.7 1.0 O4 C:PO4203 4.4 51.3 1.0 C C:GLY44 4.7 42.9 1.0 OE2 C:GLU111 4.7 45.6 0.5 ND1 C:HIS45 4.8 52.5 1.0 OE2 C:GLU111 4.8 43.8 0.6 O C:HOH336 4.9 54.8 1.0 CA C:HIS45 5.0 50.7 1.0

M.L.Barta, S.Lovell, A.N.Sinclair, K.P.Battaile, P.S.Hefty. Chlamydia Trachomatis CT771 (Nudh) Is An Asymmetric AP4A Hydrolase. Biochemistry V. 53 214 2014.
ISSN: ISSN 0006-2960
PubMed: 24354275
DOI: 10.1021/BI401473E