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Chlorine in PDB 6g7a: Crystal Structure of Human Carbonic Anhydrase Isozyme XII 2- (Benzylamino)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XII 2- (Benzylamino)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XII 2- (Benzylamino)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XII 2- (Benzylamino)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide, PDB code: 6g7a was solved by A.Smirnov, E.Manakova, S.Grazulis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 73.12 / 1.42
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 77.296, 73.925, 91.217, 90.00, 108.92, 90.00
R / Rfree (%) 15.3 / 18.6

Other elements in 6g7a:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XII 2- (Benzylamino)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII 2- (Benzylamino)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide (pdb code 6g7a). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII 2- (Benzylamino)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide, PDB code: 6g7a:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 6g7a

Go back to Chlorine Binding Sites List in 6g7a
Chlorine binding site 1 out of 5 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII 2- (Benzylamino)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide


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 Human Carbonic Anhydrase Isozyme XII 2- (Benzylamino)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:12.7
occ:0.50
 CL1 A:EOQ303 0.0 12.7 0.5
CL1 A:EOQ303 0.0 12.8 0.5
C6 A:EOQ303 1.7 11.8 0.5
C6 A:EOQ303 1.7 12.9 0.5
C7 A:EOQ303 2.6 13.3 0.5
C7 A:EOQ303 2.6 14.7 0.5
C2 A:EOQ303 2.8 9.9 0.5
C2 A:EOQ303 2.8 11.0 0.5
O4 A:EOQ303 3.2 9.0 0.5
O4 A:EOQ303 3.2 8.2 0.5
S1 A:EOQ303 3.3 10.5 0.5
S1 A:EOQ303 3.3 9.6 0.5
CG2 A:VAL141 3.3 11.4 1.0
O3 A:EOQ303 3.3 9.5 0.5
O3 A:EOQ303 3.3 8.8 0.5
CG A:LEU197 3.8 12.3 1.0
C8 A:EOQ303 3.9 14.3 0.5
CG2 A:VAL206 3.9 9.1 1.0
C8 A:EOQ303 3.9 16.6 0.5
CG1 A:VAL119 3.9 10.4 1.0
C10 A:EOQ303 4.1 10.2 0.5
C10 A:EOQ303 4.1 11.8 0.5
CG2 A:VAL119 4.1 11.2 1.0
CD1 A:LEU139 4.2 12.5 1.0
CD1 A:LEU197 4.4 15.7 1.0
CA A:LEU197 4.4 9.2 1.0
C9 A:EOQ303 4.5 13.0 0.5
C9 A:EOQ303 4.5 15.6 0.5
CB A:LEU197 4.6 11.3 1.0
CD2 A:LEU197 4.6 14.9 1.0
CB A:VAL119 4.7 9.0 1.0
CB A:VAL141 4.7 8.7 1.0
CG1 A:VAL206 4.8 9.5 1.0
N5 A:EOQ303 4.8 8.6 0.5
N5 A:EOQ303 4.8 9.7 0.5
N18 A:EOQ303 4.9 18.6 0.5
CB A:LEU139 4.9 10.4 1.0
N18 A:EOQ303 5.0 20.2 0.5
C19 A:EOQ303 5.0 22.9 0.5

Chlorine binding site 2 out of 5 in 6g7a

Go back to Chlorine Binding Sites List in 6g7a
Chlorine binding site 2 out of 5 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII 2- (Benzylamino)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide


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 Human Carbonic Anhydrase Isozyme XII 2- (Benzylamino)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:12.8
occ:0.50
 CL1 A:EOQ303 0.0 12.8 0.5
CL1 A:EOQ303 0.0 12.7 0.5
C6 A:EOQ303 1.7 11.8 0.5
C6 A:EOQ303 1.7 12.9 0.5
C7 A:EOQ303 2.6 13.3 0.5
C7 A:EOQ303 2.6 14.7 0.5
C2 A:EOQ303 2.8 9.9 0.5
C2 A:EOQ303 2.8 11.0 0.5
O4 A:EOQ303 3.2 9.0 0.5
O4 A:EOQ303 3.2 8.2 0.5
S1 A:EOQ303 3.3 10.5 0.5
S1 A:EOQ303 3.3 9.6 0.5
CG2 A:VAL141 3.3 11.4 1.0
O3 A:EOQ303 3.3 9.5 0.5
O3 A:EOQ303 3.3 8.8 0.5
CG A:LEU197 3.8 12.3 1.0
C8 A:EOQ303 3.9 14.3 0.5
CG2 A:VAL206 3.9 9.1 1.0
C8 A:EOQ303 3.9 16.6 0.5
CG1 A:VAL119 3.9 10.4 1.0
C10 A:EOQ303 4.1 10.2 0.5
C10 A:EOQ303 4.1 11.8 0.5
CG2 A:VAL119 4.1 11.2 1.0
CD1 A:LEU139 4.2 12.5 1.0
CD1 A:LEU197 4.4 15.7 1.0
CA A:LEU197 4.4 9.2 1.0
C9 A:EOQ303 4.5 13.0 0.5
C9 A:EOQ303 4.5 15.6 0.5
CB A:LEU197 4.6 11.3 1.0
CD2 A:LEU197 4.6 14.9 1.0
CB A:VAL119 4.7 9.0 1.0
CB A:VAL141 4.7 8.7 1.0
CG1 A:VAL206 4.8 9.5 1.0
N5 A:EOQ303 4.8 8.6 0.5
N5 A:EOQ303 4.8 9.7 0.5
N18 A:EOQ303 4.9 18.6 0.5
CB A:LEU139 4.9 10.4 1.0
N18 A:EOQ303 5.0 20.2 0.5
C19 A:EOQ303 5.0 22.9 0.5

Chlorine binding site 3 out of 5 in 6g7a

Go back to Chlorine Binding Sites List in 6g7a
Chlorine binding site 3 out of 5 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII 2- (Benzylamino)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide


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 Human Carbonic Anhydrase Isozyme XII 2- (Benzylamino)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl305

b:11.6
occ:1.00
 CL1 B:EOQ305 0.0 11.6 1.0
C6 B:EOQ305 1.7 10.7 1.0
C7 B:EOQ305 2.6 12.0 1.0
C2 B:EOQ305 2.8 9.2 1.0
O4 B:EOQ305 3.2 8.0 1.0
S1 B:EOQ305 3.3 7.9 1.0
O3 B:EOQ305 3.3 7.8 1.0
CG2 B:VAL141 3.4 9.6 1.0
CG B:LEU197 3.8 11.2 1.0
C8 B:EOQ305 3.9 14.6 1.0
CG2 B:VAL206 3.9 10.9 1.0
CG1 B:VAL119 4.0 10.2 1.0
C10 B:EOQ305 4.0 10.3 1.0
CD1 B:LEU197 4.0 15.1 1.0
CD1 B:LEU139 4.2 13.0 1.0
CG2 B:VAL119 4.2 8.6 1.0
CA B:LEU197 4.4 8.4 1.0
C9 B:EOQ305 4.5 12.4 1.0
CB B:LEU197 4.6 9.2 1.0
CB B:VAL119 4.7 8.7 1.0
CB B:VAL141 4.8 8.5 1.0
N5 B:EOQ305 4.8 7.7 1.0
CG1 B:VAL206 4.8 9.9 1.0
CD2 B:LEU197 4.9 13.3 1.0
CB B:LEU139 5.0 11.3 1.0
N18 B:EOQ305 5.0 19.1 1.0

Chlorine binding site 4 out of 5 in 6g7a

Go back to Chlorine Binding Sites List in 6g7a
Chlorine binding site 4 out of 5 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII 2- (Benzylamino)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide


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 Human Carbonic Anhydrase Isozyme XII 2- (Benzylamino)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl305

b:12.7
occ:1.00
 CL1 C:EOQ305 0.0 12.7 1.0
C6 C:EOQ305 1.7 12.1 1.0
C7 C:EOQ305 2.7 14.1 1.0
C2 C:EOQ305 2.7 10.8 1.0
O4 C:EOQ305 3.2 10.0 1.0
S1 C:EOQ305 3.2 11.3 1.0
CG2 C:VAL141 3.3 12.2 1.0
O3 C:EOQ305 3.3 10.0 1.0
CG2 C:VAL206 3.8 9.9 1.0
CG C:LEU197 3.8 11.7 1.0
C8 C:EOQ305 3.9 14.6 1.0
CG1 C:VAL119 3.9 9.9 1.0
C10 C:EOQ305 4.0 12.1 1.0
CD1 C:LEU139 4.1 13.6 1.0
CG2 C:VAL119 4.2 12.5 1.0
CA C:LEU197 4.4 9.6 1.0
C9 C:EOQ305 4.5 13.3 1.0
CB C:LEU197 4.5 10.6 1.0
CD2 C:LEU197 4.6 13.2 1.0
CD1 C:LEU197 4.6 12.9 1.0
CG1 C:VAL206 4.6 9.7 1.0
CB C:VAL141 4.7 9.4 1.0
CB C:VAL119 4.7 9.1 1.0
CB C:LEU139 4.8 10.0 1.0
N5 C:EOQ305 4.8 10.1 1.0
CB C:VAL206 4.9 8.8 1.0
CG C:LEU139 5.0 10.7 1.0

Chlorine binding site 5 out of 5 in 6g7a

Go back to Chlorine Binding Sites List in 6g7a
Chlorine binding site 5 out of 5 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII 2- (Benzylamino)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide


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 Human Carbonic Anhydrase Isozyme XII 2- (Benzylamino)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl307

b:9.8
occ:1.00
 CL1 D:EOQ307 0.0 9.8 1.0
C6 D:EOQ307 1.7 8.5 1.0
C7 D:EOQ307 2.6 10.2 1.0
C2 D:EOQ307 2.7 8.3 1.0
O4 D:EOQ307 3.2 8.1 1.0
S1 D:EOQ307 3.2 8.3 1.0
O3 D:EOQ307 3.3 7.7 1.0
CG2 D:VAL141 3.3 9.3 1.0
CG2 D:VAL206 3.8 10.4 1.0
CG D:LEU197 3.9 8.9 1.0
C8 D:EOQ307 3.9 10.8 1.0
C10 D:EOQ307 4.0 9.4 1.0
CD1 D:LEU139 4.0 12.2 1.0
CG1 D:VAL119 4.0 8.8 1.0
CG2 D:VAL119 4.2 7.6 1.0
CA D:LEU197 4.4 8.5 1.0
C9 D:EOQ307 4.5 10.2 1.0
CG1 D:VAL206 4.5 9.0 1.0
CB D:LEU197 4.6 8.6 1.0
CD1 D:LEU197 4.6 10.4 1.0
CB D:LEU139 4.8 9.2 1.0
CB D:VAL119 4.8 7.2 1.0
CD2 D:LEU197 4.8 11.7 1.0
CB D:VAL141 4.8 7.7 1.0
CB D:VAL206 4.8 8.3 1.0
N5 D:EOQ307 4.8 7.5 1.0
CZ2 D:TRP208 4.9 8.3 1.0
CG D:LEU139 5.0 8.9 1.0

Reference:

A.Zaksauskas, E.Capkauskaite, L.Jezepcikas, V.Linkuviene, M.Kisonaite, A.Smirnov, E.Manakova, S.Grazulis, D.Matulis. Design of Two-Tail Compounds with Rotationally Fixed Benzenesulfonamide Ring As Inhibitors of Carbonic Anhydrases. Eur J Med Chem V. 156 61 2018.
ISSN: ISSN 1768-3254
PubMed: 30006175
DOI: 10.1016/J.EJMECH.2018.06.059
Page generated: Sat Jul 12 14:24:26 2025

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