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

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

All present enzymatic activity of 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 Crystal Structure of Human Carbonic Anhydrase II in Complex with A 1, 3,5-Triazine-Substituted Benzenesulfonamide Inhibitor, PDB code: 3mmf 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) 23.84 / 1.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.336, 41.242, 72.050, 90.00, 104.31, 90.00
R / Rfree (%) 15.9 / 18.2

Other elements in 3mmf:

The structure of Crystal Structure of Human Carbonic Anhydrase II in Complex with A 1, 3,5-Triazine-Substituted Benzenesulfonamide Inhibitor also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase II in Complex with A 1, 3,5-Triazine-Substituted Benzenesulfonamide Inhibitor (pdb code 3mmf). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Crystal Structure of Human Carbonic Anhydrase II in Complex with A 1, 3,5-Triazine-Substituted Benzenesulfonamide Inhibitor, PDB code: 3mmf:

Zinc binding site 1 out of 1 in 3mmf

Go back to Zinc Binding Sites List in 3mmf
Zinc binding site 1 out of 1 in 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 Zinc with other atoms in the Zn binding site number 1 of 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:Zn262

b:12.7
occ:1.00
 N1 A:D9H263 1.9 12.1 1.0
NE2 A:HIS94 2.0 10.9 1.0
NE2 A:HIS96 2.0 10.7 1.0
ND1 A:HIS119 2.0 10.6 1.0
HN1A A:D9H263 2.5 14.5 1.0
CE1 A:HIS119 2.9 9.7 1.0
HE1 A:HIS119 3.0 11.7 1.0
CD2 A:HIS94 3.0 10.6 1.0
CD2 A:HIS96 3.0 10.8 1.0
CE1 A:HIS94 3.0 10.9 1.0
S1 A:D9H263 3.0 12.1 1.0
O1 A:D9H263 3.1 12.5 1.0
CE1 A:HIS96 3.1 12.7 1.0
HD2 A:HIS96 3.1 13.0 1.0
HD2 A:HIS94 3.2 12.7 1.0
CG A:HIS119 3.2 10.0 1.0
HE1 A:HIS94 3.2 13.1 1.0
HB2 A:HIS119 3.3 11.3 1.0
HE1 A:HIS96 3.3 15.2 1.0
HG1 A:THR199 3.6 14.1 1.0
CB A:HIS119 3.6 9.4 1.0
HB3 A:HIS119 3.8 11.3 1.0
H32 A:GOL401 3.8 17.9 1.0
OG1 A:THR199 3.9 11.7 1.0
OE1 A:GLU106 4.0 12.4 1.0
NE2 A:HIS119 4.1 10.8 1.0
C1 A:D9H263 4.1 14.8 1.0
ND1 A:HIS94 4.1 11.9 1.0
H31 A:GOL401 4.1 17.9 1.0
O2 A:D9H263 4.1 12.0 1.0
CG A:HIS94 4.1 11.1 1.0
ND1 A:HIS96 4.2 12.2 1.0
CG A:HIS96 4.2 11.8 1.0
HH2 A:TRP209 4.2 14.5 1.0
CD2 A:HIS119 4.2 11.1 1.0
C3 A:GOL401 4.5 14.9 1.0
H2 A:GOL401 4.5 19.4 1.0
H6 A:D9H263 4.6 16.7 1.0
C6 A:D9H263 4.7 13.9 1.0
HG23 A:THR200 4.8 17.0 1.0
HE2 A:HIS119 4.8 13.0 1.0
H2 A:D9H263 4.9 19.3 1.0
HD1 A:HIS94 4.9 14.3 1.0
C2 A:D9H263 4.9 16.1 1.0
HG11 A:VAL143 4.9 15.1 1.0
CD A:GLU106 4.9 14.1 1.0
HD1 A:HIS96 4.9 14.6 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: Sat Oct 26 09:36:51 2024

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