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Chlorine in PDB 6g5l: Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-(Cyclohexylamino)-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide

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

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

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-(Cyclohexylamino)-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide, PDB code: 6g5l 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) 73.08 / 1.21
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 77.127, 74.235, 91.527, 90.00, 108.64, 90.00
R / Rfree (%) 13.6 / 17.3

Other elements in 6g5l:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-(Cyclohexylamino)-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 with 4- Chloro-2-(Cyclohexylamino)-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide (pdb code 6g5l). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-(Cyclohexylamino)-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide, PDB code: 6g5l:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 6g5l

Go back to Chlorine Binding Sites List in 6g5l
Chlorine binding site 1 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-(Cyclohexylamino)-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 with 4- Chloro-2-(Cyclohexylamino)-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:11.1
occ:0.50
 CL1 A:EM5302 0.0 11.1 0.5
CL1 A:EM5302 0.0 11.7 0.5
C6 A:EM5302 1.7 10.2 0.5
C6 A:EM5302 1.7 11.8 0.5
C7 A:EM5302 2.7 10.5 0.5
C7 A:EM5302 2.7 11.1 0.5
C2 A:EM5302 2.7 9.8 0.5
C2 A:EM5302 2.7 10.1 0.5
O4 A:EM5302 3.2 9.8 0.5
O4 A:EM5302 3.2 9.4 0.5
S1 A:EM5302 3.2 10.0 0.5
S1 A:EM5302 3.2 9.7 0.5
O3 A:EM5302 3.3 10.3 0.5
O3 A:EM5302 3.3 9.9 0.5
CG2 A:VAL141 3.4 12.2 1.0
CG A:LEU197 3.8 13.2 1.0
CG2 A:VAL206 3.9 11.7 1.0
CG1 A:VAL119 3.9 11.9 1.0
C10 A:EM5302 4.0 9.9 0.5
C8 A:EM5302 4.0 11.8 0.5
C10 A:EM5302 4.0 11.6 0.5
C8 A:EM5302 4.0 12.8 0.5
CD1 A:LEU139 4.1 15.0 1.0
CG2 A:VAL119 4.1 10.8 1.0
CD1 A:LEU197 4.3 16.8 1.0
CA A:LEU197 4.4 10.1 1.0
C9 A:EM5302 4.5 11.7 0.5
C9 A:EM5302 4.5 12.5 0.5
CB A:LEU197 4.5 11.1 1.0
CB A:VAL119 4.7 10.0 1.0
CD2 A:LEU197 4.7 15.4 1.0
N5 A:EM5302 4.8 9.1 0.5
N5 A:EM5302 4.8 11.5 0.5
CG1 A:VAL206 4.8 11.9 1.0
CB A:VAL141 4.8 10.1 1.0

Chlorine binding site 2 out of 6 in 6g5l

Go back to Chlorine Binding Sites List in 6g5l
Chlorine binding site 2 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-(Cyclohexylamino)-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 with 4- Chloro-2-(Cyclohexylamino)-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:11.7
occ:0.50
 CL1 A:EM5302 0.0 11.7 0.5
CL1 A:EM5302 0.0 11.1 0.5
C6 A:EM5302 1.7 10.2 0.5
C6 A:EM5302 1.7 11.8 0.5
C7 A:EM5302 2.7 10.5 0.5
C7 A:EM5302 2.7 11.1 0.5
C2 A:EM5302 2.7 9.8 0.5
C2 A:EM5302 2.7 10.1 0.5
O4 A:EM5302 3.2 9.8 0.5
O4 A:EM5302 3.2 9.4 0.5
S1 A:EM5302 3.2 10.0 0.5
S1 A:EM5302 3.2 9.7 0.5
O3 A:EM5302 3.3 10.3 0.5
O3 A:EM5302 3.3 9.9 0.5
CG2 A:VAL141 3.4 12.2 1.0
CG A:LEU197 3.8 13.2 1.0
CG2 A:VAL206 3.9 11.7 1.0
CG1 A:VAL119 3.9 11.9 1.0
C10 A:EM5302 4.0 9.9 0.5
C8 A:EM5302 4.0 11.8 0.5
C10 A:EM5302 4.0 11.6 0.5
C8 A:EM5302 4.0 12.8 0.5
CD1 A:LEU139 4.1 15.0 1.0
CG2 A:VAL119 4.1 10.8 1.0
CD1 A:LEU197 4.3 16.8 1.0
CA A:LEU197 4.4 10.1 1.0
C9 A:EM5302 4.5 11.7 0.5
C9 A:EM5302 4.5 12.5 0.5
CB A:LEU197 4.5 11.1 1.0
CB A:VAL119 4.7 10.0 1.0
CD2 A:LEU197 4.7 15.4 1.0
N5 A:EM5302 4.8 9.1 0.5
N5 A:EM5302 4.8 11.5 0.5
CG1 A:VAL206 4.8 11.9 1.0
CB A:VAL141 4.8 10.1 1.0

Chlorine binding site 3 out of 6 in 6g5l

Go back to Chlorine Binding Sites List in 6g5l
Chlorine binding site 3 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-(Cyclohexylamino)-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 with 4- Chloro-2-(Cyclohexylamino)-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:9.6
occ:0.50
 CL1 B:EM5302 0.0 9.6 0.5
CL1 B:EM5302 0.0 11.6 0.5
C6 B:EM5302 1.7 10.3 0.5
C6 B:EM5302 1.7 8.6 0.5
C7 B:EM5302 2.6 11.2 0.5
C7 B:EM5302 2.6 9.3 0.5
C2 B:EM5302 2.8 9.2 0.5
C2 B:EM5302 2.8 8.7 0.5
O4 B:EM5302 3.2 8.5 0.5
O4 B:EM5302 3.2 9.0 0.5
S1 B:EM5302 3.2 8.2 0.5
S1 B:EM5302 3.2 8.8 0.5
O3 B:EM5302 3.3 9.8 0.5
O3 B:EM5302 3.3 8.7 0.5
CG2 B:VAL141 3.4 11.4 1.0
CG B:LEU197 3.9 11.4 1.0
CG2 B:VAL206 3.9 11.3 1.0
C8 B:EM5302 3.9 11.9 0.5
C8 B:EM5302 3.9 9.5 0.5
C10 B:EM5302 4.0 10.7 0.5
CG1 B:VAL119 4.0 11.4 1.0
C10 B:EM5302 4.0 10.0 0.5
CD1 B:LEU197 4.1 16.7 1.0
CD1 B:LEU139 4.1 14.7 1.0
CG2 B:VAL119 4.1 9.6 1.0
CA B:LEU197 4.4 9.3 1.0
C9 B:EM5302 4.5 12.0 0.5
C9 B:EM5302 4.5 9.7 0.5
CB B:LEU197 4.7 9.4 1.0
CB B:VAL119 4.7 9.1 1.0
N5 B:EM5302 4.8 11.1 0.5
CB B:VAL141 4.8 9.6 1.0
N5 B:EM5302 4.8 7.1 0.5
CG1 B:VAL206 4.9 10.9 1.0
CD2 B:LEU197 5.0 13.8 1.0
CZ2 B:TRP208 5.0 9.4 1.0
CB B:LEU139 5.0 11.6 1.0

Chlorine binding site 4 out of 6 in 6g5l

Go back to Chlorine Binding Sites List in 6g5l
Chlorine binding site 4 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-(Cyclohexylamino)-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 with 4- Chloro-2-(Cyclohexylamino)-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:11.6
occ:0.50
 CL1 B:EM5302 0.0 11.6 0.5
CL1 B:EM5302 0.0 9.6 0.5
C6 B:EM5302 1.7 10.3 0.5
C6 B:EM5302 1.8 8.6 0.5
C7 B:EM5302 2.6 11.2 0.5
C7 B:EM5302 2.7 9.3 0.5
C2 B:EM5302 2.8 9.2 0.5
C2 B:EM5302 2.8 8.7 0.5
O4 B:EM5302 3.2 8.5 0.5
O4 B:EM5302 3.2 9.0 0.5
S1 B:EM5302 3.2 8.2 0.5
S1 B:EM5302 3.2 8.8 0.5
O3 B:EM5302 3.3 9.8 0.5
O3 B:EM5302 3.3 8.7 0.5
CG2 B:VAL141 3.4 11.4 1.0
CG B:LEU197 3.9 11.4 1.0
CG2 B:VAL206 3.9 11.3 1.0
C8 B:EM5302 3.9 11.9 0.5
C8 B:EM5302 4.0 9.5 0.5
C10 B:EM5302 4.0 10.7 0.5
C10 B:EM5302 4.0 10.0 0.5
CG1 B:VAL119 4.0 11.4 1.0
CD1 B:LEU197 4.1 16.7 1.0
CD1 B:LEU139 4.1 14.7 1.0
CG2 B:VAL119 4.1 9.6 1.0
CA B:LEU197 4.4 9.3 1.0
C9 B:EM5302 4.5 12.0 0.5
C9 B:EM5302 4.5 9.7 0.5
CB B:LEU197 4.7 9.4 1.0
CB B:VAL119 4.7 9.1 1.0
N5 B:EM5302 4.8 11.1 0.5
CB B:VAL141 4.8 9.6 1.0
N5 B:EM5302 4.8 7.1 0.5
CG1 B:VAL206 4.9 10.9 1.0
CD2 B:LEU197 5.0 13.8 1.0
CZ2 B:TRP208 5.0 9.4 1.0
CB B:LEU139 5.0 11.6 1.0

Chlorine binding site 5 out of 6 in 6g5l

Go back to Chlorine Binding Sites List in 6g5l
Chlorine binding site 5 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-(Cyclohexylamino)-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 with 4- Chloro-2-(Cyclohexylamino)-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:15.9
occ:1.00
 CL1 C:EM5302 0.0 15.9 1.0
C6 C:EM5302 1.7 15.5 1.0
C7 C:EM5302 2.7 17.6 1.0
C2 C:EM5302 2.7 14.8 1.0
O4 C:EM5302 3.2 12.7 1.0
S1 C:EM5302 3.2 13.2 1.0
O3 C:EM5302 3.3 13.6 1.0
CG2 C:VAL141 3.3 15.0 1.0
CG C:LEU197 3.8 16.1 1.0
CG1 C:VAL119 3.9 16.0 1.0
CG2 C:VAL206 3.9 13.9 1.0
C8 C:EM5302 4.0 16.9 1.0
C10 C:EM5302 4.0 14.6 1.0
CG2 C:VAL119 4.1 16.5 1.0
CD1 C:LEU139 4.1 18.8 1.0
CA C:LEU197 4.3 12.7 1.0
CB C:LEU197 4.5 13.7 1.0
CD1 C:LEU197 4.5 18.5 1.0
C9 C:EM5302 4.5 16.1 1.0
CB C:VAL119 4.6 14.9 1.0
CD2 C:LEU197 4.6 18.1 1.0
N5 C:EM5302 4.8 12.7 1.0
CB C:VAL141 4.8 12.9 1.0
CG1 C:VAL206 4.9 13.3 1.0
CB C:LEU139 4.9 16.4 1.0

Chlorine binding site 6 out of 6 in 6g5l

Go back to Chlorine Binding Sites List in 6g5l
Chlorine binding site 6 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-(Cyclohexylamino)-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 6 of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-(Cyclohexylamino)-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl302

b:11.9
occ:1.00
 CL1 D:EM5302 0.0 11.9 1.0
C6 D:EM5302 1.7 10.8 1.0
C7 D:EM5302 2.7 11.7 1.0
C2 D:EM5302 2.7 10.7 1.0
O4 D:EM5302 3.2 10.1 1.0
S1 D:EM5302 3.2 9.9 1.0
O3 D:EM5302 3.3 10.6 1.0
CG2 D:VAL141 3.4 12.8 1.0
CG D:LEU197 3.9 12.5 1.0
CG2 D:VAL206 3.9 12.3 1.0
CG1 D:VAL119 3.9 12.1 1.0
C8 D:EM5302 4.0 12.4 1.0
C10 D:EM5302 4.0 11.5 1.0
CD1 D:LEU139 4.0 14.4 1.0
CG2 D:VAL119 4.1 11.3 1.0
CA D:LEU197 4.4 10.4 1.0
CD1 D:LEU197 4.5 16.4 1.0
C9 D:EM5302 4.5 11.6 1.0
CB D:LEU197 4.6 10.8 1.0
CB D:VAL119 4.7 11.2 1.0
CD2 D:LEU197 4.8 13.8 1.0
N5 D:EM5302 4.8 10.3 1.0
CB D:VAL141 4.8 10.5 1.0
CG1 D:VAL206 4.8 12.7 1.0
CB D:LEU139 4.9 13.1 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 23:44:50 2024

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