Chlorine in PDB 6h3q: Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-(5-(Chloromethyl)-1,3-Selenazol-2-Yl)Benzenesulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-(5-(Chloromethyl)-1,3-Selenazol-2-Yl)Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-(5-(Chloromethyl)-1,3-Selenazol-2-Yl)Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-(5-(Chloromethyl)-1,3-Selenazol-2-Yl)Benzenesulfonamide, PDB code: 6h3q was solved by M.Ferraroni, A.Angeli, C.Supuran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 69.83 / 1.31
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.378, 41.361, 72.047, 90.00, 104.26, 90.00
R / Rfree (%) 18.2 / 20.7

Other elements in 6h3q:

The structure of Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-(5-(Chloromethyl)-1,3-Selenazol-2-Yl)Benzenesulfonamide also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-(5-(Chloromethyl)-1,3-Selenazol-2-Yl)Benzenesulfonamide (pdb code 6h3q). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-(5-(Chloromethyl)-1,3-Selenazol-2-Yl)Benzenesulfonamide, PDB code: 6h3q:

Chlorine binding site 1 out of 1 in 6h3q

Go back to Chlorine Binding Sites List in 6h3q
Chlorine binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-(5-(Chloromethyl)-1,3-Selenazol-2-Yl)Benzenesulfonamide


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 II in Complex with the 4-(5-(Chloromethyl)-1,3-Selenazol-2-Yl)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:77.2
occ:1.00
 CL A:FMH302 0.0 77.2 1.0
C A:FMH302 1.8 55.6 1.0
C1 A:FMH302 2.8 43.9 1.0
C2 A:FMH302 3.4 35.6 1.0
SE A:FMH302 4.1 35.8 1.0
O A:HOH616 4.3 26.1 1.0
O A:HOH442 4.3 27.0 1.0
O A:HOH587 4.5 44.3 1.0
N A:FMH302 4.6 31.1 1.0
C3 A:FMH302 5.0 27.2 1.0

Reference:

A.Angeli, E.Trallori, M.Ferraroni, L.Di Cesare Mannelli, C.Ghelardini, C.T.Supuran. Discovery of New 2, 5-Disubstituted 1,3-Selenazoles As Selective Human Carbonic Anhydrase IX Inhibitors with Potent Anti-Tumor Activity. Eur.J.Med.Chem. V. 157 1214 2018.
ISSN: ISSN 0223-5234
PubMed: 30193219
DOI: 10.1016/J.EJMECH.2018.08.096
Page generated: Sat Dec 12 13:03:39 2020

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