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Zinc in PDB 5jqt: Crystal Structure of Human Carbonic Anhydrase II in Complex with Benzoxaborole at pH 7.4

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with Benzoxaborole at pH 7.4

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with Benzoxaborole at pH 7.4:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase II in Complex with Benzoxaborole at pH 7.4, PDB code: 5jqt was solved by V.Alterio, D.Esposito, A.Di Fiore, G.De Simone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 69.72 / 1.36
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.234, 41.104, 71.831, 90.00, 103.92, 90.00
R / Rfree (%) 12.1 / 16.5

Other elements in 5jqt:

The structure of Crystal Structure of Human Carbonic Anhydrase II in Complex with Benzoxaborole at pH 7.4 also contains other interesting chemical elements:

Mercury (Hg) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase II in Complex with Benzoxaborole at pH 7.4 (pdb code 5jqt). 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 Benzoxaborole at pH 7.4, PDB code: 5jqt:

Zinc binding site 1 out of 1 in 5jqt

Go back to Zinc Binding Sites List in 5jqt
Zinc binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase II in Complex with Benzoxaborole at pH 7.4


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 Benzoxaborole at pH 7.4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:7.5
occ:1.00
 O3 A:6M4302 1.9 7.9 0.7
NE2 A:HIS94 2.0 5.9 1.0
NE2 A:HIS96 2.1 6.0 1.0
O1 A:6M4303 2.1 6.4 0.3
ND1 A:HIS119 2.1 5.8 1.0
O2 A:6M4303 2.1 6.1 0.3
B1 A:6M4303 2.6 6.6 0.3
CE1 A:HIS119 2.9 6.6 1.0
CD2 A:HIS94 3.0 7.2 1.0
B1 A:6M4302 3.0 7.2 0.7
CE1 A:HIS96 3.0 6.8 1.0
CD2 A:HIS96 3.0 5.9 1.0
CE1 A:HIS94 3.1 5.8 1.0
CG A:HIS119 3.2 5.5 1.0
C7 A:6M4303 3.2 5.3 0.3
O1 A:6M4302 3.3 10.2 0.7
CB A:HIS119 3.6 5.4 1.0
O3 A:6M4303 3.7 6.9 0.3
C1 A:6M4303 3.8 6.8 0.3
C1 A:6M4302 3.9 10.2 0.7
OG1 A:THR199 3.9 7.3 1.0
C6 A:6M4303 3.9 5.0 0.3
OE1 A:GLU106 4.0 6.8 1.0
NE2 A:HIS119 4.1 6.8 1.0
CG A:HIS94 4.1 6.5 1.0
ND1 A:HIS94 4.1 6.7 1.0
ND1 A:HIS96 4.1 6.9 1.0
O2 A:6M4302 4.2 9.1 0.7
CG A:HIS96 4.2 6.1 1.0
CD2 A:HIS119 4.2 6.1 1.0
O A:HOH528 4.3 14.5 1.0
C7 A:6M4302 4.4 11.4 0.7
C6 A:6M4302 4.5 10.4 0.7
C2 A:6M4302 4.6 12.8 0.7
C2 A:6M4303 4.9 8.6 0.3
CD A:GLU106 5.0 6.2 1.0

Reference:

V.Alterio, R.Cadoni, D.Esposito, D.Vullo, A.D.Fiore, S.M.Monti, A.Caporale, M.Ruvo, M.Sechi, P.Dumy, C.T.Supuran, G.Simone, J.Y.Winum. Benzoxaborole As A New Chemotype For Carbonic Anhydrase Inhibition. Chem.Commun.(Camb.) V. 52 11983 2016.
ISSN: ESSN 1364-548X
PubMed: 27722534
DOI: 10.1039/C6CC06399C
Page generated: Sun Oct 27 19:12:25 2024

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