Chlorine in PDB 2qp6: The Crystal Structure of the Complex of Hcaii with A Bioreductive Antitumor Derivative

All present enzymatic activity of The Crystal Structure of the Complex of Hcaii with A Bioreductive Antitumor Derivative:
4.2.1.1;

The structure of The Crystal Structure of the Complex of Hcaii with A Bioreductive Antitumor Derivative, PDB code: 2qp6 was solved by K.D'ambrosio, G.De Simone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.45
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.069, 41.238, 71.829, 90.00, 104.20, 90.00
R / Rfree (%)	19.2 / 20.7

The structure of The Crystal Structure of the Complex of Hcaii with A Bioreductive Antitumor Derivative also contains other interesting chemical elements:

Mercury	(Hg)	2 atoms
Zinc	(Zn)	1 atom

The binding sites of Chlorine atom in the The Crystal Structure of the Complex of Hcaii with A Bioreductive Antitumor Derivative (pdb code 2qp6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The Crystal Structure of the Complex of Hcaii with A Bioreductive Antitumor Derivative, PDB code: 2qp6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the The Crystal Structure of the Complex of Hcaii with A Bioreductive Antitumor Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of the Complex of Hcaii with A Bioreductive Antitumor Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl263 b:11.4 occ:1.00 NE2 A:HIS4 2.4 16.8 1.0 CD2 A:HIS4 3.1 17.7 1.0 O A:HOH634 3.3 12.6 1.0 CE1 A:HIS4 3.6 17.7 1.0 CG A:HIS4 4.4 16.2 1.0 O A:HOH328 4.4 33.8 1.0 ND1 A:HIS4 4.6 17.1 1.0 O A:HOH589 4.6 21.7 1.0 NE1 A:TRP5 4.6 11.1 1.0 CD1 A:TRP5 5.0 11.1 1.0

Chlorine binding site 2 out of 2 in the The Crystal Structure of the Complex of Hcaii with A Bioreductive Antitumor Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure of the Complex of Hcaii with A Bioreductive Antitumor Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl800 b:9.1 occ:1.00 CL A:MB1800 0.0 9.1 1.0 C5 A:MB1800 1.7 9.6 1.0 C6 A:MB1800 2.7 11.1 1.0 C4 A:MB1800 2.7 8.2 1.0 O2 A:MB1800 3.2 6.5 1.0 S1 A:MB1800 3.2 6.4 1.0 O1 A:MB1800 3.3 5.8 1.0 CG2 A:VAL143 3.7 7.8 1.0 CG A:LEU198 3.8 9.6 1.0 CG1 A:VAL121 3.8 5.8 1.0 CD1 A:LEU198 3.9 9.1 1.0 CG2 A:VAL121 4.0 6.2 1.0 CD1 A:LEU141 4.0 8.4 1.0 C3 A:MB1800 4.0 9.1 1.0 C1 A:MB1800 4.0 12.9 1.0 CG2 A:VAL207 4.5 6.9 1.0 CB A:VAL121 4.5 6.7 1.0 C2 A:MB1800 4.5 14.6 1.0 CA A:LEU198 4.6 5.7 1.0 CB A:LEU198 4.7 7.8 1.0 N1 A:MB1800 4.8 6.5 1.0 CD2 A:LEU198 4.9 9.5 1.0

K.D'ambrosio, R.M.Vitale, J.M.Dogne, B.Masereel, A.Innocenti, A.Scozzafava, G.De Simone, C.T.Supuran. Carbonic Anhydrase Inhibitors: Bioreductive Nitro-Containing Sulfonamides with Selectivity For Targeting the Tumor Associated Isoforms IX and XII. J.Med.Chem. V. 51 3230 2008.
ISSN: ISSN 0022-2623
PubMed: 18481843
DOI: 10.1021/JM800121C