Atomistry » Chlorine » PDB 6g1u-6g8k » 6g7a
Atomistry »
  Chlorine »
    PDB 6g1u-6g8k »
      6g7a »

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 27 23:47:22 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy