Chlorine in PDB 2ess: Crystal Structure of An Acyl-Acp Thioesterase (NP_810988.1) From Bacteroides Thetaiotaomicron Vpi-5482 at 1.90 A Resolution

The structure of Crystal Structure of An Acyl-Acp Thioesterase (NP_810988.1) From Bacteroides Thetaiotaomicron Vpi-5482 at 1.90 A Resolution, PDB code: 2ess was solved by Joint Center For Structural Genomics (Jcsg), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.90
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	91.150, 91.150, 64.770, 90.00, 90.00, 120.00
R / Rfree (%)	16.6 / 20.6

The structure of Crystal Structure of An Acyl-Acp Thioesterase (NP_810988.1) From Bacteroides Thetaiotaomicron Vpi-5482 at 1.90 A Resolution also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of An Acyl-Acp Thioesterase (NP_810988.1) From Bacteroides Thetaiotaomicron Vpi-5482 at 1.90 A Resolution (pdb code 2ess). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of An Acyl-Acp Thioesterase (NP_810988.1) From Bacteroides Thetaiotaomicron Vpi-5482 at 1.90 A Resolution, PDB code: 2ess:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of An Acyl-Acp Thioesterase (NP_810988.1) From Bacteroides Thetaiotaomicron Vpi-5482 at 1.90 A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of An Acyl-Acp Thioesterase (NP_810988.1) From Bacteroides Thetaiotaomicron Vpi-5482 at 1.90 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl249 b:30.3 occ:1.00 OG1 A:THR51 3.0 31.1 1.0 N A:GLY48 3.3 29.8 1.0 CA A:GLY48 3.4 31.4 1.0 O A:HOH299 3.5 34.9 1.0 N A:THR51 3.5 29.9 1.0 C A:GLY48 3.6 31.2 1.0 CA A:SER43 3.7 33.8 0.5 CA A:SER43 3.7 34.2 0.5 O A:GLY48 3.8 31.0 1.0 CB A:THR51 3.8 30.3 1.0 CB A:ALA50 3.8 32.7 1.0 N A:ALA50 4.0 31.1 1.0 OG A:SER43 4.1 39.7 0.5 CB A:SER43 4.1 35.2 0.5 O A:SER43 4.1 35.4 1.0 CB A:SER43 4.2 35.7 0.5 CA A:THR51 4.2 27.9 1.0 CA A:ALA50 4.3 33.0 1.0 N A:PHE47 4.3 28.9 1.0 C A:ALA50 4.3 32.8 1.0 N A:ILE49 4.4 32.4 1.0 CA A:GLY46 4.4 29.2 1.0 C A:SER43 4.4 34.1 1.0 C A:GLY46 4.4 27.7 1.0 O A:ALA42 4.4 31.2 1.0 C A:PHE47 4.5 31.5 1.0 N A:SER43 4.6 33.4 1.0 C A:ALA42 4.8 33.7 1.0 C A:ILE49 4.8 32.6 1.0 CA A:PHE47 4.8 30.2 1.0 N A:GLY46 4.9 30.7 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of An Acyl-Acp Thioesterase (NP_810988.1) From Bacteroides Thetaiotaomicron Vpi-5482 at 1.90 A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of An Acyl-Acp Thioesterase (NP_810988.1) From Bacteroides Thetaiotaomicron Vpi-5482 at 1.90 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl250 b:30.8 occ:1.00 NE A:ARG241 3.3 54.1 1.0 N A:ILE151 3.3 33.7 1.0 NH1 A:ARG63 3.3 33.7 1.0 O A:HOH335 3.3 40.3 1.0 CB A:ALA204 3.5 32.3 1.0 NH2 A:ARG241 3.6 46.7 1.0 CA A:ARG150 3.6 36.1 0.5 CA A:ARG150 3.6 35.1 0.5 CG A:ARG150 3.7 32.0 0.5 CZ A:ARG241 3.9 46.0 1.0 C A:ARG150 4.0 34.5 1.0 NH2 A:ARG63 4.0 42.1 1.0 CZ A:ARG63 4.1 40.1 1.0 CB A:ARG150 4.2 37.0 0.5 O A:ILE151 4.2 33.3 1.0 CB A:ILE151 4.2 35.6 1.0 CB A:ARG150 4.2 35.3 0.5 CD A:ARG241 4.2 37.0 1.0 CA A:ILE151 4.2 34.3 1.0 O2 A:MPD254 4.3 75.4 1.0 CG1 A:ILE151 4.4 39.2 1.0 CB A:ARG241 4.5 31.1 1.0 CG A:ARG150 4.6 38.0 0.5 CD1 A:ILE151 4.7 34.2 1.0 C A:ILE151 4.7 34.8 1.0 N A:ARG150 4.7 35.3 1.0 O A:SER149 4.8 35.0 1.0 CG A:ARG241 4.8 38.0 1.0 CD A:ARG150 4.9 40.8 0.5 CD A:ARG150 4.9 27.6 0.5 CM A:MPD254 5.0 49.0 1.0 O A:HOH371 5.0 40.7 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of An Acyl-Acp Thioesterase (NP_810988.1) From Bacteroides Thetaiotaomicron Vpi-5482 at 1.90 A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of An Acyl-Acp Thioesterase (NP_810988.1) From Bacteroides Thetaiotaomicron Vpi-5482 at 1.90 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl251 b:44.4 occ:1.00 ND1 A:HIS18 2.9 48.0 1.0 O A:HOH395 2.9 46.1 1.0 NE2 A:HIS33 3.1 43.1 1.0 O A:VAL13 3.4 39.9 1.0 N A:GLU15 3.6 37.1 1.0 CG A:HIS18 3.7 43.9 1.0 CB A:HIS18 3.7 36.6 1.0 CG1 A:VAL29 3.8 39.0 1.0 CD1 A:LEU25 3.8 36.9 1.0 CE1 A:HIS18 3.9 57.8 1.0 CE1 A:HIS33 3.9 48.7 1.0 CA A:ALA14 4.0 36.6 1.0 CG A:GLU15 4.0 46.6 1.0 CD2 A:HIS33 4.2 49.5 1.0 CD A:GLU15 4.2 52.0 1.0 C A:VAL13 4.3 38.2 1.0 C A:ALA14 4.3 39.2 1.0 OE2 A:GLU15 4.4 67.9 1.0 CB A:GLU15 4.4 42.7 1.0 N A:ALA14 4.6 37.3 1.0 O A:HOH407 4.6 48.5 1.0 CA A:GLU15 4.6 39.9 1.0 CE1 A:PHE78 4.7 35.1 1.0 CZ A:PHE78 4.7 34.7 1.0 OE1 A:GLU15 4.8 63.1 1.0 CD2 A:HIS18 4.9 46.4 1.0 NE2 A:HIS18 5.0 51.1 1.0

Joint Center For Structural Genomics (Jcsg), Joint Center For Structural Genomics (Jcsg). N/A N/A.