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Zinc 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:

Chlorine (Cl) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc 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 Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 6g5u

Go back to Zinc Binding Sites List in 6g5u
Zinc binding site 1 out of 2 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 Zinc with other atoms in the Zn 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:Zn301

b:9.8
occ:1.00
 N8 B:ENN302 1.9 10.6 1.0
ND1 B:HIS121 2.0 8.7 1.0
NE2 B:HIS96 2.0 8.5 1.0
NE2 B:HIS98 2.1 8.7 1.0
O10 B:ENN302 3.0 12.3 1.0
CE1 B:HIS121 3.0 7.7 1.0
S7 B:ENN302 3.0 12.2 1.0
CD2 B:HIS96 3.0 8.5 1.0
CE1 B:HIS96 3.0 9.7 1.0
CG B:HIS121 3.0 7.9 1.0
CD2 B:HIS98 3.0 8.7 1.0
CE1 B:HIS98 3.1 9.4 1.0
CB B:HIS121 3.4 8.6 1.0
OG1 B:THR201 3.8 10.5 1.0
OE1 B:GLU108 4.1 10.5 1.0
C5 B:ENN302 4.1 13.8 1.0
C6 B:ENN302 4.1 12.8 1.0
NE2 B:HIS121 4.1 7.5 1.0
ND1 B:HIS96 4.1 9.9 1.0
O9 B:ENN302 4.1 11.0 1.0
CG B:HIS96 4.2 8.4 1.0
CD2 B:HIS121 4.2 7.8 1.0
CG B:HIS98 4.2 8.7 1.0
ND1 B:HIS98 4.2 8.6 1.0
CA B:HIS121 4.9 7.5 1.0

Zinc binding site 2 out of 2 in 6g5u

Go back to Zinc Binding Sites List in 6g5u
Zinc binding site 2 out of 2 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 Zinc with other atoms in the Zn 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
A:Zn301

b:8.5
occ:1.00
 N8 A:ENN302 2.0 8.6 1.0
ND1 A:HIS121 2.0 7.0 1.0
NE2 A:HIS98 2.0 6.7 1.0
NE2 A:HIS96 2.0 8.0 1.0
CE1 A:HIS121 2.9 6.5 1.0
CD2 A:HIS96 3.0 7.8 1.0
CD2 A:HIS98 3.0 7.1 1.0
O10 A:ENN302 3.0 10.2 1.0
CE1 A:HIS98 3.0 7.7 1.0
S7 A:ENN302 3.1 10.2 1.0
CE1 A:HIS96 3.1 8.6 1.0
CG A:HIS121 3.1 6.8 1.0
CB A:HIS121 3.5 7.6 1.0
OG1 A:THR201 3.8 8.1 1.0
OE1 A:GLU108 4.0 9.0 1.0
C5 A:ENN302 4.0 11.7 1.0
NE2 A:HIS121 4.1 5.9 1.0
CG A:HIS96 4.1 8.0 1.0
C6 A:ENN302 4.1 10.5 1.0
CG A:HIS98 4.1 8.1 1.0
ND1 A:HIS98 4.1 8.1 1.0
ND1 A:HIS96 4.2 8.6 1.0
CD2 A:HIS121 4.2 6.4 1.0
O9 A:ENN302 4.2 10.1 1.0
CD A:GLU108 4.9 10.6 1.0
CA A:HIS121 5.0 7.6 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: Mon Oct 28 21:37:52 2024

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