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Zinc in PDB 4q78: Structure-Assisted Design of Carborane-Based Inhibitors of Carbonic Anhydrase

Enzymatic activity of Structure-Assisted Design of Carborane-Based Inhibitors of Carbonic Anhydrase

All present enzymatic activity of Structure-Assisted Design of Carborane-Based Inhibitors of Carbonic Anhydrase:
4.2.1.1;

Protein crystallography data

The structure of Structure-Assisted Design of Carborane-Based Inhibitors of Carbonic Anhydrase, PDB code: 4q78 was solved by P.Mader, J.Brynda, P.Rezacova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 69.90 / 1.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.200, 41.725, 72.155, 90.00, 104.36, 90.00
R / Rfree (%) 17.5 / 20.1

Other elements in 4q78:

The structure of Structure-Assisted Design of Carborane-Based Inhibitors of Carbonic Anhydrase also contains other interesting chemical elements:

Mercury (Hg) 3 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure-Assisted Design of Carborane-Based Inhibitors of Carbonic Anhydrase (pdb code 4q78). 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 Structure-Assisted Design of Carborane-Based Inhibitors of Carbonic Anhydrase, PDB code: 4q78:

Zinc binding site 1 out of 1 in 4q78

Go back to Zinc Binding Sites List in 4q78
Zinc binding site 1 out of 1 in the Structure-Assisted Design of Carborane-Based Inhibitors of Carbonic Anhydrase


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure-Assisted Design of Carborane-Based Inhibitors of Carbonic Anhydrase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:6.3
occ:1.00
 N2 A:25X302 1.9 8.5 1.0
NE2 A:HIS96 2.0 6.3 1.0
NE2 A:HIS94 2.0 6.4 1.0
ND1 A:HIS119 2.0 5.6 1.0
CE1 A:HIS119 2.9 6.1 1.0
CD2 A:HIS96 3.0 5.9 1.0
CD2 A:HIS94 3.0 6.5 1.0
S A:25X302 3.0 12.6 1.0
O2 A:25X302 3.0 12.7 1.0
CE1 A:HIS96 3.0 7.2 1.0
CE1 A:HIS94 3.1 6.5 1.0
CG A:HIS119 3.1 5.6 1.0
CB A:HIS119 3.6 6.0 1.0
OG1 A:THR199 3.8 6.8 1.0
OE1 A:GLU106 4.0 6.6 1.0
O1 A:25X302 4.1 13.5 1.0
NE2 A:HIS119 4.1 6.5 1.0
O A:HOH565 4.1 24.2 1.0
N1 A:25X302 4.1 14.3 1.0
ND1 A:HIS96 4.1 7.1 1.0
ND1 A:HIS94 4.2 7.1 1.0
CG A:HIS96 4.2 6.3 1.0
CG A:HIS94 4.2 7.1 1.0
CD2 A:HIS119 4.2 5.8 1.0
C3 A:25X302 4.3 16.0 1.0
CD A:GLU106 4.9 6.5 1.0

Reference:

P.Mader, A.Pecina, P.Cigler, M.Lepsik, V.Sicha, P.Hobza, B.Gruner, J.Fanfrlik, J.Brynda, P.Rezacova. Carborane-Based Carbonic Anhydrase Inhibitors: Insight Into Caii/Caix Specificity From A High-Resolution Crystal Structure, Modeling, and Quantum Chemical Calculations. Biomed Res Int V.2014 89869 2014.
PubMed: 25309911
DOI: 10.1155/2014/389869
Page generated: Sun Oct 27 06:17:53 2024

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