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Zinc in PDB 5jq0: Crystal Structure of Human Carbonic Anhydrase II in Complex with Benzoxaborole at pH=8.7

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with Benzoxaborole at pH=8.7

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with Benzoxaborole at pH=8.7:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase II in Complex with Benzoxaborole at pH=8.7, PDB code: 5jq0 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) 50.00 / 1.40
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.350, 41.190, 72.030, 90.00, 104.40, 90.00
R / Rfree (%) 10.5 / 14.6

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase II in Complex with Benzoxaborole at pH=8.7 (pdb code 5jq0). 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=8.7, PDB code: 5jq0:

Zinc binding site 1 out of 1 in 5jq0

Go back to Zinc Binding Sites List in 5jq0
Zinc binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase II in Complex with Benzoxaborole at pH=8.7


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=8.7 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:7.0
occ:1.00
 O3 A:6M4302 2.0 6.7 0.7
O1 A:6M4302 2.0 9.3 0.3
NE2 A:HIS94 2.0 6.1 1.0
NE2 A:HIS96 2.0 5.8 1.0
ND1 A:HIS119 2.0 5.7 1.0
O2 A:6M4302 2.1 11.3 0.3
B1 A:6M4302 2.6 10.6 0.3
CE1 A:HIS119 2.9 5.0 1.0
C7 A:6M4302 2.9 9.6 0.3
CD2 A:HIS94 2.9 5.6 1.0
CE1 A:HIS96 3.0 6.4 1.0
CE1 A:HIS94 3.0 6.3 1.0
CD2 A:HIS96 3.0 5.7 1.0
B1 A:6M4302 3.1 8.9 0.7
CG A:HIS119 3.2 5.7 1.0
O1 A:6M4302 3.4 9.5 0.7
C1 A:6M4302 3.6 12.4 0.3
CB A:HIS119 3.6 5.2 1.0
C6 A:6M4302 3.7 10.0 0.3
O3 A:6M4302 3.7 14.1 0.3
C1 A:6M4302 3.9 13.2 0.7
OG1 A:THR199 3.9 6.3 1.0
OE1 A:GLU106 4.0 6.2 1.0
NE2 A:HIS119 4.1 5.8 1.0
CG A:HIS94 4.1 5.8 1.0
ND1 A:HIS94 4.1 5.9 1.0
ND1 A:HIS96 4.1 6.1 1.0
CG A:HIS96 4.2 5.5 1.0
O2 A:6M4302 4.2 10.4 0.7
CD2 A:HIS119 4.2 5.7 1.0
O A:HOH519 4.3 15.0 1.0
C7 A:6M4302 4.4 12.7 0.7
C6 A:6M4302 4.5 14.6 0.7
C2 A:6M4302 4.5 11.6 0.7
C2 A:6M4302 4.8 13.1 0.3
C5 A:6M4302 4.9 11.2 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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