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

Protein crystallography data

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

Other elements in 4mpo:

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

Magnesium (Mg) 27 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 5 binding sites of Chlorine where determined in the 1.90 A Resolution Structure of CT771 From Chlamydia Trachomatis Bound to Hydrolyzed AP4A Products, PDB code: 4mpo:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 4mpo

Go back to Chlorine Binding Sites List in 4mpo
Chlorine binding site 1 out of 5 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 Chlorine with other atoms in the Cl 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:Cl201

b:52.1
occ:1.00
 OG A:SER9 2.8 57.0 1.0
O A:HOH349 3.0 43.5 1.0
NZ A:LYS92 3.2 41.1 1.0
CB A:SER9 3.6 46.2 1.0
CE1 A:HIS45 3.7 60.6 1.0
CA A:GLY44 3.8 40.2 1.0
CE A:LYS43 3.8 49.9 1.0
CE A:LYS92 3.8 43.5 1.0
CG A:LYS43 3.9 41.7 1.0
CD A:LYS43 3.9 48.7 1.0
NE2 A:HIS45 4.1 62.2 1.0
O A:LYS43 4.2 38.5 1.0
N A:GLY44 4.2 41.2 1.0
ND1 A:HIS45 4.2 64.6 1.0
C A:LYS43 4.3 43.6 1.0
O A:HOH329 4.3 44.9 1.0
OE2 A:GLU7 4.4 60.6 1.0
C A:GLY44 4.4 43.8 1.0
O2 A:PO4203 4.5 47.5 1.0
MG A:MG205 4.5 44.0 1.0
O1P A:AMP202 4.7 43.1 1.0
CB A:LYS43 4.7 40.4 1.0
N A:HIS45 4.8 45.5 1.0
CD2 A:HIS45 4.8 55.8 1.0
O3P A:AMP202 4.8 43.3 1.0
CG A:HIS45 4.9 53.2 1.0
O A:GLY44 4.9 42.6 1.0
CA A:SER9 5.0 41.1 1.0

Chlorine binding site 2 out of 5 in 4mpo

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Chlorine binding site 2 out of 5 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 Chlorine with other atoms in the Cl 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
B:Cl201

b:56.6
occ:1.00
 OG B:SER9 2.6 63.8 1.0
NZ B:LYS92 3.0 51.3 1.0
O B:HOH338 3.0 45.9 1.0
CB B:SER9 3.5 54.6 1.0
CE B:LYS92 3.6 56.9 1.0
CE1 B:HIS45 3.7 70.2 1.0
CE B:LYS43 3.7 48.9 1.0
CA B:GLY44 3.8 47.0 1.0
CG B:LYS43 3.9 47.3 1.0
ND1 B:HIS45 4.1 67.2 1.0
CD B:LYS43 4.1 51.5 1.0
N B:GLY44 4.2 42.1 1.0
NE2 B:HIS45 4.2 66.4 1.0
C B:GLY44 4.2 53.4 1.0
O B:LYS43 4.3 40.0 1.0
C B:LYS43 4.3 52.0 1.0
OE2 B:GLU7 4.4 70.9 1.0
O B:HOH321 4.4 54.4 1.0
O2 B:PO4203 4.5 50.7 1.0
MG B:MG205 4.5 47.1 1.0
N B:HIS45 4.6 58.4 1.0
O B:GLY44 4.7 44.2 1.0
CB B:LYS43 4.8 42.6 1.0
CG B:HIS45 4.8 64.9 1.0
CD2 B:HIS45 4.8 61.3 1.0
O3P B:AMP202 4.8 48.3 1.0
CA B:SER9 4.9 50.7 1.0
O1P B:AMP202 4.9 52.0 1.0

Chlorine binding site 3 out of 5 in 4mpo

Go back to Chlorine Binding Sites List in 4mpo
Chlorine binding site 3 out of 5 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 Chlorine with other atoms in the Cl 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
D:Cl201

b:63.3
occ:1.00
 OG D:SER9 2.8 57.2 1.0
NZ D:LYS92 3.0 46.6 1.0
O D:HOH307 3.0 49.8 1.0
CE1 D:HIS45 3.5 60.7 1.0
CE D:LYS92 3.6 43.2 1.0
CB D:SER9 3.6 51.1 1.0
CA D:GLY44 3.8 47.7 1.0
CE D:LYS43 3.8 47.4 1.0
ND1 D:HIS45 3.8 63.5 1.0
NE2 D:HIS45 4.0 61.4 1.0
CG D:LYS43 4.0 54.2 1.0
CD D:LYS43 4.1 53.2 1.0
O D:LYS43 4.3 41.8 1.0
C D:GLY44 4.3 49.6 1.0
N D:GLY44 4.3 48.9 1.0
C D:LYS43 4.4 48.2 1.0
O1P D:AMP202 4.5 59.0 1.0
MG D:MG205 4.5 46.8 1.0
N D:HIS45 4.5 47.8 1.0
CG D:HIS45 4.6 53.1 1.0
O2 D:PO4203 4.6 45.9 1.0
CD2 D:HIS45 4.7 55.8 1.0
O4 D:PO4203 4.8 49.6 1.0
O3P D:AMP202 4.9 48.3 1.0
OE2 D:GLU7 4.9 65.0 1.0
NZ D:LYS43 4.9 52.6 1.0
O D:GLY44 4.9 43.2 1.0
CB D:LYS43 5.0 44.2 1.0

Chlorine binding site 4 out of 5 in 4mpo

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Chlorine binding site 4 out of 5 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 Chlorine with other atoms in the Cl 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
E:Cl202

b:50.4
occ:1.00
 OG E:SER9 2.7 51.0 1.0
O E:HOH307 3.0 41.3 1.0
NZ E:LYS92 3.1 48.9 1.0
CB E:SER9 3.5 48.1 1.0
CE1 E:HIS45 3.5 63.1 1.0
CE E:LYS92 3.6 55.2 1.0
CA E:GLY44 3.9 37.5 1.0
OE2 E:GLU7 3.9 57.0 1.0
NE2 E:HIS45 3.9 58.7 1.0
O E:HOH313 4.0 49.8 1.0
CE E:LYS43 4.0 49.6 1.0
ND1 E:HIS45 4.1 62.6 1.0
CG E:LYS43 4.1 43.2 1.0
O E:LYS43 4.3 38.0 1.0
N E:GLY44 4.3 37.9 1.0
CD E:LYS43 4.4 47.5 1.0
C E:GLY44 4.4 37.9 1.0
C E:LYS43 4.5 41.6 1.0
O E:HOH319 4.5 48.0 1.0
MG E:MG206 4.6 44.7 1.0
CD2 E:HIS45 4.6 58.0 1.0
O1P E:AMP204 4.7 47.6 1.0
CG E:HIS45 4.7 59.0 1.0
O3 E:PO4203 4.7 37.4 1.0
N E:HIS45 4.8 42.7 1.0
CB E:LYS43 4.9 42.2 1.0
O E:GLY44 4.9 39.1 1.0
CA E:SER9 4.9 39.7 1.0
O3P E:AMP204 4.9 50.4 1.0

Chlorine binding site 5 out of 5 in 4mpo

Go back to Chlorine Binding Sites List in 4mpo
Chlorine binding site 5 out of 5 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 Chlorine with other atoms in the Cl 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
H:Cl207

b:49.5
occ:1.00
 OG H:SER9 2.8 48.9 1.0
NZ H:LYS92 3.1 45.1 1.0
O H:HOH310 3.1 40.8 1.0
CB H:SER9 3.5 41.7 1.0
CE1 H:HIS45 3.5 63.5 1.0
CE H:LYS92 3.7 48.3 1.0
NE2 H:HIS45 3.8 56.4 1.0
CA H:GLY44 3.8 36.6 1.0
CE H:LYS43 3.9 49.6 1.0
CG H:LYS43 4.0 40.5 1.0
OE2 H:GLU7 4.0 53.6 1.0
ND1 H:HIS45 4.1 61.3 1.0
CD H:LYS43 4.1 42.3 1.0
N H:GLY44 4.2 36.5 1.0
O H:LYS43 4.2 37.6 1.0
O H:HOH317 4.3 44.9 1.0
C H:LYS43 4.3 41.3 1.0
C H:GLY44 4.4 39.7 1.0
CD2 H:HIS45 4.5 47.4 1.0
MG H:MG204 4.6 44.5 1.0
O2 H:PO4202 4.7 42.4 1.0
O1P H:AMP201 4.7 45.0 1.0
CG H:HIS45 4.7 53.1 1.0
CB H:LYS43 4.7 40.0 1.0
N H:HIS45 4.8 41.3 1.0
CA H:SER9 4.9 39.8 1.0
O3P H:AMP201 4.9 43.4 1.0
O H:GLY44 4.9 36.3 1.0

Reference:

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
Page generated: Sun Jul 21 20:06:08 2024

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