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Chlorine in PDB 2pou: The Crystal Structure of the Human Carbonic Anhydrase II in Complex with 4,5-Dichloro-Benzene-1,3-Disulfonamide

Enzymatic activity of The Crystal Structure of the Human Carbonic Anhydrase II in Complex with 4,5-Dichloro-Benzene-1,3-Disulfonamide

All present enzymatic activity of The Crystal Structure of the Human Carbonic Anhydrase II in Complex with 4,5-Dichloro-Benzene-1,3-Disulfonamide:
4.2.1.1;

Protein crystallography data

The structure of The Crystal Structure of the Human Carbonic Anhydrase II in Complex with 4,5-Dichloro-Benzene-1,3-Disulfonamide, PDB code: 2pou was solved by V.Alterio, G.De Simone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.60
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 41.910, 41.300, 71.740, 90.00, 104.31, 90.00
R / Rfree (%) 19.3 / 22.4

Other elements in 2pou:

The structure of The Crystal Structure of the Human Carbonic Anhydrase II in Complex with 4,5-Dichloro-Benzene-1,3-Disulfonamide also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Crystal Structure of the Human Carbonic Anhydrase II in Complex with 4,5-Dichloro-Benzene-1,3-Disulfonamide (pdb code 2pou). 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 Human Carbonic Anhydrase II in Complex with 4,5-Dichloro-Benzene-1,3-Disulfonamide, PDB code: 2pou:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 2pou

Go back to Chlorine Binding Sites List in 2pou
Chlorine binding site 1 out of 2 in the The Crystal Structure of the Human Carbonic Anhydrase II in Complex with 4,5-Dichloro-Benzene-1,3-Disulfonamide


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 Human Carbonic Anhydrase II in Complex with 4,5-Dichloro-Benzene-1,3-Disulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1000

b:10.4
occ:1.00
CL1 A:I7A1000 0.0 10.4 1.0
C4 A:I7A1000 1.7 8.6 1.0
C5 A:I7A1000 2.7 9.0 1.0
C3 A:I7A1000 2.7 8.6 1.0
CL2 A:I7A1000 3.1 12.6 1.0
O3 A:I7A1000 3.1 8.6 1.0
S2 A:I7A1000 3.2 8.1 1.0
O4 A:I7A1000 3.3 6.2 1.0
CG2 A:VAL143 3.6 7.2 1.0
CG A:LEU198 3.6 10.2 1.0
CD1 A:LEU198 3.7 10.8 1.0
CD1 A:LEU141 3.9 8.2 1.0
CG1 A:VAL121 3.9 6.2 1.0
C6 A:I7A1000 4.0 10.4 1.0
CG2 A:VAL121 4.0 6.3 1.0
C2 A:I7A1000 4.0 9.0 1.0
CG2 A:VAL207 4.4 8.6 1.0
CA A:LEU198 4.5 7.3 1.0
C1 A:I7A1000 4.5 10.7 1.0
CB A:LEU198 4.5 9.0 1.0
CB A:VAL121 4.6 7.4 1.0
CD2 A:LEU198 4.7 11.7 1.0
N2 A:I7A1000 4.8 7.4 1.0
CB A:VAL143 4.9 6.5 1.0

Chlorine binding site 2 out of 2 in 2pou

Go back to Chlorine Binding Sites List in 2pou
Chlorine binding site 2 out of 2 in the The Crystal Structure of the Human Carbonic Anhydrase II in Complex with 4,5-Dichloro-Benzene-1,3-Disulfonamide


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 Human Carbonic Anhydrase II in Complex with 4,5-Dichloro-Benzene-1,3-Disulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1000

b:12.6
occ:1.00
CL2 A:I7A1000 0.0 12.6 1.0
C5 A:I7A1000 1.7 9.0 1.0
C6 A:I7A1000 2.7 10.4 1.0
C4 A:I7A1000 2.7 8.6 1.0
CL1 A:I7A1000 3.1 10.4 1.0
CZ A:PHE131 3.3 15.5 1.0
CE2 A:PHE131 3.5 14.9 1.0
CD1 A:LEU141 3.8 8.2 1.0
CG1 A:VAL121 3.9 6.2 1.0
C1 A:I7A1000 4.0 10.7 1.0
C3 A:I7A1000 4.0 8.6 1.0
CG A:LEU198 4.1 10.2 1.0
CD2 A:LEU198 4.2 11.7 1.0
O A:HOH1249 4.2 31.5 1.0
CD1 A:LEU198 4.3 10.8 1.0
C2 A:I7A1000 4.5 9.0 1.0
CE1 A:PHE131 4.6 14.9 1.0
CG2 A:VAL121 4.7 6.3 1.0
CD2 A:PHE131 4.8 13.7 1.0
CB A:VAL121 4.8 7.4 1.0
O A:HOH1247 5.0 33.8 1.0

Reference:

V.Alterio, G.De Simone, S.M.Monti, A.Scozzafava, C.T.Supuran. Carbonic Anhydrase Inhibitors: Inhibition of Human, Bacterial, and Archaeal Isozymes with Benzene-1,3-Disulfonamides-Solution and Crystallographic Studies. Bioorg.Med.Chem.Lett. V. 17 4201 2007.
ISSN: ISSN 0960-894X
PubMed: 17540563
DOI: 10.1016/J.BMCL.2007.05.045
Page generated: Sat Dec 12 09:15:37 2020

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