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Chlorine in PDB 4ygf: Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Acetazolamide

Protein crystallography data

The structure of Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Acetazolamide, PDB code: 4ygf was solved by A.Roujeinikova, J.K.Modak, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.57 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 41.780, 133.610, 166.540, 90.00, 90.16, 90.00
R / Rfree (%) 18.7 / 21.5

Other elements in 4ygf:

The structure of Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Acetazolamide also contains other interesting chemical elements:

Zinc (Zn) 8 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Acetazolamide (pdb code 4ygf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Acetazolamide, PDB code: 4ygf:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 4ygf

Go back to Chlorine Binding Sites List in 4ygf
Chlorine binding site 1 out of 8 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Acetazolamide


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 the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Acetazolamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:26.9
occ:1.00
 NE2 A:HIS129 2.9 13.6 1.0
OG A:SER127 3.3 24.4 1.0
CB A:SER127 3.4 23.9 1.0
CG A:MET115 3.4 25.5 1.0
N A:PHE117 3.5 25.3 1.0
CB A:ALA143 3.6 16.2 1.0
N A:GLU116 3.6 30.8 1.0
CD2 A:HIS129 3.6 15.8 1.0
CE A:MET115 3.8 26.4 1.0
CE1 A:HIS129 4.0 15.0 1.0
CD2 A:PHE117 4.1 21.3 1.0
CA A:GLU116 4.2 27.1 1.0
CB A:GLU116 4.2 23.7 1.0
CB A:PHE117 4.2 21.6 1.0
C A:GLU116 4.4 27.0 1.0
SD A:MET115 4.4 33.4 1.0
CA A:PHE117 4.5 25.5 1.0
C A:MET115 4.5 29.5 1.0
CB A:MET115 4.6 26.6 1.0
CA A:MET115 4.6 29.2 1.0
CG A:PHE117 4.7 21.7 1.0
CA A:ALA143 4.7 20.4 1.0
O A:PHE117 4.9 29.7 1.0
CG A:HIS129 4.9 13.3 1.0
CA A:SER127 4.9 28.7 1.0

Chlorine binding site 2 out of 8 in 4ygf

Go back to Chlorine Binding Sites List in 4ygf
Chlorine binding site 2 out of 8 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Acetazolamide


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 the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Acetazolamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:20.8
occ:1.00
 CE1 B:HIS129 2.9 18.9 1.0
OG B:SER127 3.2 22.4 1.0
CG B:MET115 3.5 22.6 1.0
CB B:SER127 3.5 20.9 1.0
N B:PHE117 3.5 25.9 1.0
N B:GLU116 3.7 24.0 1.0
NE2 B:HIS129 3.7 18.8 1.0
CB B:PHE117 3.8 23.2 1.0
CE B:MET115 3.9 25.1 1.0
CB B:ALA143 3.9 17.1 1.0
ND1 B:HIS129 3.9 22.3 1.0
CD2 B:PHE117 3.9 21.2 1.0
CB B:GLU116 4.2 21.3 1.0
CA B:PHE117 4.3 18.8 1.0
CA B:GLU116 4.3 24.6 1.0
CG B:PHE117 4.4 20.7 1.0
C B:GLU116 4.4 24.2 1.0
SD B:MET115 4.5 29.2 1.0
C B:MET115 4.6 24.5 1.0
CB B:MET115 4.6 27.2 1.0
CA B:MET115 4.6 25.1 1.0
O B:PHE117 4.8 25.8 1.0
ND1 B:HIS112 4.8 22.1 1.0
CG B:GLU116 4.9 22.6 1.0
CD2 B:HIS129 5.0 15.9 1.0
CA B:SER127 5.0 17.1 1.0

Chlorine binding site 3 out of 8 in 4ygf

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Chlorine binding site 3 out of 8 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Acetazolamide


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 the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Acetazolamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:13.6
occ:1.00
 OG C:SER127 3.2 9.4 1.0
NE2 C:HIS129 3.3 12.1 1.0
N C:GLU116 3.3 12.8 1.0
N C:PHE117 3.3 15.1 1.0
CG C:MET115 3.4 10.8 1.0
CB C:SER127 3.7 10.4 1.0
CB C:GLU116 3.8 10.3 1.0
CA C:GLU116 3.9 12.8 1.0
CD2 C:PHE117 3.9 11.7 1.0
CB C:PHE117 4.0 12.5 1.0
C C:GLU116 4.1 12.6 1.0
CB C:ALA143 4.1 8.4 1.0
CD2 C:HIS129 4.1 11.2 1.0
CE1 C:HIS129 4.2 11.2 1.0
C C:MET115 4.2 14.7 1.0
CE C:MET115 4.2 16.9 1.0
CA C:PHE117 4.2 12.1 1.0
CA C:MET115 4.3 12.7 1.0
CB C:MET115 4.4 9.2 1.0
CG C:PHE117 4.5 10.4 1.0
O C:PHE117 4.6 15.1 1.0
SD C:MET115 4.7 14.8 1.0
CG C:GLU116 4.7 14.2 1.0
C C:PHE117 4.9 15.4 1.0
CE2 C:PHE117 5.0 9.6 1.0

Chlorine binding site 4 out of 8 in 4ygf

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Chlorine binding site 4 out of 8 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Acetazolamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Acetazolamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl302

b:35.5
occ:1.00
 NE2 D:HIS129 3.0 28.6 1.0
CE D:MET115 3.4 30.0 1.0
OG D:SER127 3.5 30.7 1.0
N D:PHE117 3.5 28.1 1.0
CG D:MET115 3.6 33.7 1.0
CB D:ALA143 3.7 24.6 1.0
CB D:PHE117 3.7 25.3 1.0
CB D:SER127 3.8 30.4 1.0
CD2 D:PHE117 3.8 26.8 1.0
CD2 D:HIS129 3.8 26.3 1.0
N D:GLU116 3.9 32.0 1.0
CE1 D:HIS129 4.0 26.2 1.0
CG D:PHE117 4.2 26.6 1.0
CB D:GLU116 4.2 30.6 1.0
CA D:PHE117 4.2 29.6 1.0
SD D:MET115 4.4 33.0 1.0
CA D:GLU116 4.4 28.9 1.0
C D:GLU116 4.5 31.4 1.0
CA D:ALA143 4.8 27.5 1.0
C D:MET115 4.8 31.4 1.0
CB D:MET115 4.8 31.9 1.0
O D:PHE117 4.9 30.7 1.0
CE2 D:PHE117 4.9 23.6 1.0
CA D:MET115 5.0 30.4 1.0

Chlorine binding site 5 out of 8 in 4ygf

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Chlorine binding site 5 out of 8 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Acetazolamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Acetazolamide within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl302

b:12.6
occ:1.00
 NE2 E:HIS129 2.8 9.3 1.0
OG E:SER127 3.3 10.6 1.0
N E:GLU116 3.4 13.8 1.0
N E:PHE117 3.4 10.7 1.0
CG E:MET115 3.4 10.6 1.0
CB E:SER127 3.6 10.9 1.0
CD2 E:HIS129 3.7 8.2 1.0
CE1 E:HIS129 3.8 10.0 1.0
CE E:MET115 3.8 10.6 1.0
CB E:GLU116 3.8 13.0 1.0
CD2 E:PHE117 3.9 12.5 1.0
CA E:GLU116 3.9 12.3 1.0
CB E:ALA143 4.0 9.2 1.0
CB E:PHE117 4.1 11.0 1.0
C E:GLU116 4.1 11.1 1.0
C E:MET115 4.3 13.6 1.0
CA E:PHE117 4.3 13.2 1.0
CA E:MET115 4.5 9.8 1.0
CG E:PHE117 4.5 12.7 1.0
SD E:MET115 4.5 16.8 1.0
CB E:MET115 4.5 9.3 1.0
CG E:GLU116 4.6 9.8 1.0
CG E:HIS129 4.9 8.4 1.0
ND1 E:HIS129 4.9 10.5 1.0
CE2 E:PHE117 4.9 9.0 1.0
OE1 E:GLU116 4.9 16.2 1.0

Chlorine binding site 6 out of 8 in 4ygf

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Chlorine binding site 6 out of 8 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Acetazolamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Acetazolamide within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl302

b:31.7
occ:1.00
 NE2 F:HIS129 3.0 18.9 1.0
N F:PHE117 3.0 27.2 1.0
N F:GLU116 3.2 29.2 1.0
OG F:SER127 3.3 25.6 1.0
CB F:GLU116 3.5 25.8 1.0
CG F:MET115 3.6 28.3 1.0
CA F:GLU116 3.6 26.7 1.0
CE1 F:HIS129 3.7 22.0 1.0
CB F:PHE117 3.7 21.0 1.0
CD2 F:PHE117 3.8 26.0 1.0
C F:GLU116 3.8 26.1 1.0
CB F:SER127 3.9 26.0 1.0
CE F:MET115 3.9 27.4 1.0
CA F:PHE117 4.0 26.7 1.0
CD2 F:HIS129 4.1 21.1 1.0
CG F:PHE117 4.2 25.5 1.0
C F:MET115 4.2 28.6 1.0
CG F:GLU116 4.4 27.3 1.0
CB F:ALA143 4.5 23.3 1.0
CA F:MET115 4.6 28.8 1.0
SD F:MET115 4.7 34.5 1.0
CB F:MET115 4.7 29.8 1.0
OE1 F:GLU116 4.8 29.5 1.0
CE2 F:PHE117 4.8 23.3 1.0
O F:PHE117 4.8 27.4 1.0
ND1 F:HIS112 4.9 31.1 1.0
ND1 F:HIS129 4.9 18.7 1.0
C F:PHE117 4.9 30.0 1.0
O F:GLU116 5.0 29.4 1.0

Chlorine binding site 7 out of 8 in 4ygf

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Chlorine binding site 7 out of 8 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Acetazolamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Acetazolamide within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl302

b:24.4
occ:1.00
 OG G:SER127 3.0 22.4 1.0
NE2 G:HIS129 3.2 21.2 1.0
N G:PHE117 3.3 23.2 1.0
N G:GLU116 3.4 26.7 1.0
CG G:MET115 3.6 21.2 1.0
CB G:SER127 3.6 23.2 1.0
CD2 G:PHE117 3.7 19.6 1.0
CB G:PHE117 3.9 23.1 1.0
CB G:GLU116 3.9 22.2 1.0
CA G:GLU116 4.0 24.3 1.0
CD2 G:HIS129 4.1 19.6 1.0
CE1 G:HIS129 4.1 23.4 1.0
CE G:MET115 4.2 24.4 1.0
CA G:PHE117 4.2 22.3 1.0
C G:GLU116 4.2 22.6 1.0
CB G:ALA143 4.2 21.8 1.0
CG G:PHE117 4.3 20.6 1.0
C G:MET115 4.4 27.4 1.0
CA G:MET115 4.5 23.1 1.0
CB G:MET115 4.6 24.1 1.0
CG G:GLU116 4.7 22.6 1.0
SD G:MET115 4.7 32.5 1.0
O G:PHE117 4.8 25.3 1.0
CE2 G:PHE117 4.8 17.7 1.0
OE1 G:GLU116 4.9 26.0 1.0

Chlorine binding site 8 out of 8 in 4ygf

Go back to Chlorine Binding Sites List in 4ygf
Chlorine binding site 8 out of 8 in the Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Acetazolamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of the Complex of Helicobacter Pylori Alpha-Carbonic Anhydrase with Acetazolamide within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl302

b:18.7
occ:1.00
 CE1 H:HIS129 3.2 17.3 1.0
OG H:SER127 3.2 22.5 1.0
N H:PHE117 3.2 21.8 1.0
N H:GLU116 3.3 22.7 1.0
CG H:MET115 3.6 23.2 1.0
CD1 H:PHE117 3.7 18.4 1.0
CB H:GLU116 3.7 17.8 1.0
CB H:SER127 3.8 18.2 1.0
CA H:GLU116 3.8 19.1 1.0
NE2 H:HIS129 3.9 19.1 1.0
CB H:ALA143 4.0 17.8 1.0
C H:GLU116 4.0 22.6 1.0
CE H:MET115 4.1 19.3 1.0
CB H:PHE117 4.1 18.5 1.0
CA H:PHE117 4.2 21.0 1.0
ND1 H:HIS129 4.3 20.1 1.0
C H:MET115 4.3 22.1 1.0
CG H:PHE117 4.4 19.7 1.0
CG H:GLU116 4.5 18.8 1.0
CA H:MET115 4.5 22.2 1.0
CB H:MET115 4.6 19.6 1.0
CE1 H:PHE117 4.6 16.6 1.0
SD H:MET115 4.7 22.2 1.0
O H:PHE117 4.7 23.7 1.0
OE1 H:GLU116 4.9 22.5 1.0
C H:PHE117 5.0 22.5 1.0

Reference:

J.K.Modakh, Y.C.Liu, M.A.Machuca, C.T.Supuran, A.Roujeinikova. Structural Basis For the Inhibition of Helicobacter Pylori Alpha-Carbonic Anhydrase By Sulfonamides. Plos One V. 10 27149 2015.
ISSN: ESSN 1932-6203
PubMed: 26010545
DOI: 10.1371/JOURNAL.PONE.0127149
Page generated: Fri Jul 26 04:04:23 2024

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