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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 2qp6:

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

Chlorine Binding Sites:

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 2qp6

Go back to Chlorine Binding Sites List in 2qp6
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 2qp6

Go back to Chlorine Binding Sites List in 2qp6
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

Reference:

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
Page generated: Sat Dec 12 09:17:30 2020

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