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Chlorine in PDB 3mna: The Crystal Structure of Human Carbonic Anhydrase II in Complex with A 1,3,5-Triazine-Substituted Benzenesulfonamide Inhibitor

Enzymatic activity of The Crystal Structure of Human Carbonic Anhydrase II in Complex with A 1,3,5-Triazine-Substituted Benzenesulfonamide Inhibitor

All present enzymatic activity of The Crystal Structure of Human Carbonic Anhydrase II in Complex with A 1,3,5-Triazine-Substituted Benzenesulfonamide Inhibitor:
4.2.1.1;

Protein crystallography data

The structure of The Crystal Structure of Human Carbonic Anhydrase II in Complex with A 1,3,5-Triazine-Substituted Benzenesulfonamide Inhibitor, PDB code: 3mna was solved by B.S.Avvaru, J.Wagner, A.H.Robbins, R.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.30 / 1.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.360, 41.230, 72.023, 90.00, 104.24, 90.00
R / Rfree (%) 14.5 / 16.9

Other elements in 3mna:

The structure of The Crystal Structure of Human Carbonic Anhydrase II in Complex with A 1,3,5-Triazine-Substituted Benzenesulfonamide Inhibitor 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 Human Carbonic Anhydrase II in Complex with A 1,3,5-Triazine-Substituted Benzenesulfonamide Inhibitor (pdb code 3mna). 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 The Crystal Structure of Human Carbonic Anhydrase II in Complex with A 1,3,5-Triazine-Substituted Benzenesulfonamide Inhibitor, PDB code: 3mna:

Chlorine binding site 1 out of 1 in 3mna

Go back to Chlorine Binding Sites List in 3mna
Chlorine binding site 1 out of 1 in the The Crystal Structure of Human Carbonic Anhydrase II in Complex with A 1,3,5-Triazine-Substituted Benzenesulfonamide Inhibitor


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 Human Carbonic Anhydrase II in Complex with A 1,3,5-Triazine-Substituted Benzenesulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl263

b:51.4
occ:1.00
 CL13 A:DWH263 0.0 51.4 1.0
C13 A:DWH263 1.7 23.1 1.0
HG2 A:GLN92 2.2 11.4 1.0
HE22 A:GLN92 2.4 14.6 1.0
O A:HOH485 2.5 17.8 1.0
N12 A:DWH263 2.6 16.8 1.0
N14 A:DWH263 2.7 14.1 1.0
CG A:GLN92 3.1 9.5 1.0
NE2 A:GLN92 3.2 12.1 1.0
HG12 A:ILE91 3.4 15.6 1.0
HG3 A:GLN92 3.4 11.4 1.0
HD13 A:ILE91 3.6 20.0 1.0
CD A:GLN92 3.6 9.8 1.0
HD11 A:ILE91 3.8 20.0 1.0
HE21 A:GLN92 3.8 14.6 1.0
C8 A:DWH263 3.9 10.9 1.0
O A:HOH313 3.9 33.4 1.0
C10 A:DWH263 3.9 19.3 1.0
HG23 A:ILE91 3.9 13.9 1.0
CD1 A:ILE91 4.0 16.7 1.0
HB3 A:GLN92 4.1 14.7 1.0
HO1 A:GOL401 4.1 16.4 1.0
CG1 A:ILE91 4.1 13.0 1.0
H3 A:DWH263 4.1 13.6 1.0
HG21 A:ILE91 4.2 13.9 1.0
CB A:GLN92 4.3 12.3 1.0
HD22 A:ASN67 4.3 14.7 1.0
N9 A:DWH263 4.4 12.8 1.0
CG2 A:ILE91 4.5 11.6 1.0
HD21 A:ASN67 4.5 14.7 1.0
O A:HOH320 4.5 42.4 1.0
CZ A:PHE131 4.5 16.9 1.0
CE1 A:PHE131 4.5 14.2 1.0
ND2 A:ASN67 4.6 12.3 1.0
O A:HOH377 4.6 13.9 1.0
O A:HOH511 4.6 21.7 1.0
O1 A:GOL401 4.6 13.7 1.0
HZ A:PHE131 4.6 20.2 1.0
HG11 A:VAL121 4.7 9.7 1.0
HE1 A:PHE131 4.7 17.0 1.0
HB2 A:GLN92 4.7 14.7 1.0
HG13 A:ILE91 4.8 15.6 1.0
O A:HOH502 4.8 23.0 1.0
CE2 A:PHE131 4.8 17.5 1.0
OE1 A:GLN92 4.9 10.7 1.0
CD1 A:PHE131 4.9 13.2 1.0
HD12 A:ILE91 4.9 20.0 1.0
C3 A:DWH263 4.9 11.3 1.0
CB A:ILE91 5.0 10.4 1.0

Reference:

F.Carta, V.Garaj, A.Maresca, J.Wagner, B.S.Avvaru, A.H.Robbins, A.Scozzafava, R.Mckenna, C.T.Supuran. Sulfonamides Incorporating 1,3,5-Triazine Moieties Selectively and Potently Inhibit Carbonic Anhydrase Transmembrane Isoforms IX, XII and Xiv Over Cytosolic Isoforms I and II: Solution and X-Ray Crystallographic Studies. Bioorg.Med.Chem. V. 19 3105 2011.
ISSN: ISSN 0968-0896
PubMed: 21515057
DOI: 10.1016/J.BMC.2011.04.005
Page generated: Sun Jul 21 00:16:48 2024

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