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Chlorine in PDB 6g5u: Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with N- Butyl-2,4-Dichloro-5-Sulfamoyl-Benzamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with N- Butyl-2,4-Dichloro-5-Sulfamoyl-Benzamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with N- Butyl-2,4-Dichloro-5-Sulfamoyl-Benzamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with N- Butyl-2,4-Dichloro-5-Sulfamoyl-Benzamide, PDB code: 6g5u 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) 40.19 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 55.790, 58.305, 160.754, 90.00, 90.00, 90.00
R / Rfree (%) 19.2 / 22.9

Other elements in 6g5u:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with N- Butyl-2,4-Dichloro-5-Sulfamoyl-Benzamide also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with N- Butyl-2,4-Dichloro-5-Sulfamoyl-Benzamide (pdb code 6g5u). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with N- Butyl-2,4-Dichloro-5-Sulfamoyl-Benzamide, PDB code: 6g5u:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6g5u

Go back to Chlorine Binding Sites List in 6g5u
Chlorine binding site 1 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with N- Butyl-2,4-Dichloro-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 XIII with N- Butyl-2,4-Dichloro-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:32.3
occ:1.00
 CL1 B:ENN302 0.0 32.3 1.0
C3 B:ENN302 1.8 18.6 1.0
C2 B:ENN302 2.7 16.8 1.0
O B:HOH698 2.7 37.3 1.0
C4 B:ENN302 2.8 16.6 1.0
N15 B:ENN302 3.1 22.7 1.0
C13 B:ENN302 3.2 18.9 1.0
NE2 B:GLN94 3.5 21.6 1.0
O B:HOH553 3.5 31.8 1.0
CZ B:PHE133 4.0 18.0 1.0
C1 B:ENN302 4.0 13.9 1.0
C5 B:ENN302 4.0 13.8 1.0
O14 B:ENN302 4.2 20.2 1.0
C16 B:ENN302 4.3 26.2 1.0
CE2 B:PHE133 4.4 18.4 1.0
C6 B:ENN302 4.5 12.8 1.0
C18 B:ENN302 4.7 43.4 1.0
CD2 B:LEU200 4.7 10.8 1.0
C17 B:ENN302 4.7 38.5 1.0
CD B:GLN94 4.8 16.8 1.0

Chlorine binding site 2 out of 4 in 6g5u

Go back to Chlorine Binding Sites List in 6g5u
Chlorine binding site 2 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with N- Butyl-2,4-Dichloro-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 XIII with N- Butyl-2,4-Dichloro-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:15.0
occ:1.00
 CL2 B:ENN302 0.0 15.0 1.0
C1 B:ENN302 1.7 13.9 1.0
C2 B:ENN302 2.7 16.8 1.0
C6 B:ENN302 2.7 12.8 1.0
O9 B:ENN302 3.1 11.0 1.0
S7 B:ENN302 3.3 12.2 1.0
CG2 B:VAL145 3.4 10.4 1.0
O10 B:ENN302 3.5 12.3 1.0
CG B:LEU200 3.6 11.0 1.0
CD1 B:LEU200 3.7 9.9 1.0
CG2 B:VAL209 3.9 8.9 1.0
C5 B:ENN302 4.0 13.8 1.0
C3 B:ENN302 4.0 18.6 1.0
CD1 B:LEU143 4.1 8.0 1.0
CG1 B:VAL123 4.1 8.0 1.0
CG2 B:VAL123 4.1 6.8 1.0
CA B:LEU200 4.3 9.7 1.0
C4 B:ENN302 4.5 16.6 1.0
CB B:LEU200 4.6 9.6 1.0
CD2 B:LEU200 4.7 10.8 1.0
CB B:VAL123 4.7 7.8 1.0
CB B:VAL145 4.8 9.1 1.0
N8 B:ENN302 4.9 10.6 1.0
N B:LEU200 4.9 9.5 1.0

Chlorine binding site 3 out of 4 in 6g5u

Go back to Chlorine Binding Sites List in 6g5u
Chlorine binding site 3 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with N- Butyl-2,4-Dichloro-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 XIII with N- Butyl-2,4-Dichloro-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:28.9
occ:1.00
 CL1 A:ENN302 0.0 28.9 1.0
C3 A:ENN302 1.8 15.9 1.0
C2 A:ENN302 2.7 14.4 1.0
C4 A:ENN302 2.7 15.3 1.0
O A:HOH615 2.9 26.8 1.0
N15 A:ENN302 3.0 22.5 1.0
C13 A:ENN302 3.1 19.3 1.0
O A:HOH698 3.5 39.4 1.0
NE2 A:GLN94 3.8 13.4 1.0
CZ A:PHE133 3.8 14.3 1.0
O A:HOH475 3.9 31.2 1.0
C1 A:ENN302 4.0 12.3 1.0
C5 A:ENN302 4.0 11.7 1.0
O14 A:ENN302 4.0 20.6 1.0
C17 A:ENN302 4.1 34.8 1.0
CE2 A:PHE133 4.1 16.9 1.0
C16 A:ENN302 4.2 28.9 1.0
C6 A:ENN302 4.5 10.5 1.0
CD2 A:LEU200 4.8 10.1 1.0

Chlorine binding site 4 out of 4 in 6g5u

Go back to Chlorine Binding Sites List in 6g5u
Chlorine binding site 4 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with N- Butyl-2,4-Dichloro-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 XIII with N- Butyl-2,4-Dichloro-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:12.7
occ:1.00
 CL2 A:ENN302 0.0 12.7 1.0
C1 A:ENN302 1.7 12.3 1.0
C2 A:ENN302 2.6 14.4 1.0
C6 A:ENN302 2.7 10.5 1.0
O9 A:ENN302 3.2 10.1 1.0
S7 A:ENN302 3.3 10.2 1.0
O10 A:ENN302 3.5 10.2 1.0
CG2 A:VAL145 3.6 7.1 1.0
CD1 A:LEU200 3.7 10.2 1.0
CG A:LEU200 3.7 9.7 1.0
C3 A:ENN302 3.9 15.9 1.0
CG1 A:VAL123 4.0 6.7 1.0
C5 A:ENN302 4.0 11.7 1.0
CG2 A:VAL209 4.0 7.7 1.0
CD1 A:LEU143 4.1 7.3 1.0
CG2 A:VAL123 4.2 6.5 1.0
CA A:LEU200 4.3 8.2 1.0
C4 A:ENN302 4.5 15.3 1.0
CB A:LEU200 4.5 9.6 1.0
CB A:VAL123 4.7 7.0 1.0
CD2 A:LEU200 4.8 10.1 1.0
N8 A:ENN302 4.9 8.6 1.0
CB A:VAL145 5.0 7.0 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 23:45:18 2024

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