Zinc in PDB 8cr0: Crystal Structure of Human Carbonic Anhydrase II in Complex with A Triazolyl Benzoxaborole Inhibitor

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with A Triazolyl Benzoxaborole Inhibitor

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with A Triazolyl Benzoxaborole Inhibitor:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase II in Complex with A Triazolyl Benzoxaborole Inhibitor, PDB code: 8cr0 was solved by V.Alterio, G.De Simone, D.Esposito, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.60 / 1.22
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.402, 41.349, 71.996, 90, 104.26, 90
R / Rfree (%) 14.4 / 17.9

Other elements in 8cr0:

The structure of Crystal Structure of Human Carbonic Anhydrase II in Complex with A Triazolyl Benzoxaborole Inhibitor also contains other interesting chemical elements:

Fluorine (F) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase II in Complex with A Triazolyl Benzoxaborole Inhibitor (pdb code 8cr0). 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 Triazolyl Benzoxaborole Inhibitor, PDB code: 8cr0:

Zinc binding site 1 out of 1 in 8cr0

Go back to Zinc Binding Sites List in 8cr0
Zinc binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase II in Complex with A Triazolyl Benzoxaborole 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 Triazolyl Benzoxaborole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
X:Zn301

b:7.0
occ:1.00
 NE2 X:HIS94 2.0 7.2 1.0
NE2 X:HIS96 2.0 6.9 1.0
ND1 X:HIS119 2.1 6.6 1.0
O1 X:VI6303 2.1 10.7 1.0
O2 X:VI6303 2.1 11.3 1.0
B1 X:VI6303 2.6 12.0 1.0
CD2 X:HIS94 3.0 7.9 1.0
CE1 X:HIS119 3.0 6.7 1.0
CE1 X:HIS96 3.0 7.7 1.0
CD2 X:HIS96 3.0 6.8 1.0
CE1 X:HIS94 3.1 7.4 1.0
C7 X:VI6303 3.1 10.9 1.0
CG X:HIS119 3.2 6.6 1.0
C1 X:VI6303 3.6 13.1 1.0
CB X:HIS119 3.7 6.3 1.0
O3 X:VI6303 3.8 11.9 1.0
C6 X:VI6303 3.9 11.1 1.0
OE1 X:GLU106 4.0 7.7 1.0
OG1 X:THR199 4.1 9.1 1.0
CG X:HIS94 4.1 7.1 1.0
NE2 X:HIS119 4.2 7.2 1.0
ND1 X:HIS94 4.2 7.8 1.0
ND1 X:HIS96 4.2 7.8 1.0
CG X:HIS96 4.2 6.7 1.0
CD2 X:HIS119 4.3 6.9 1.0
O X:HOH478 4.3 26.0 1.0
C2 X:VI6303 4.8 13.7 1.0
CD X:GLU106 5.0 7.8 1.0

Reference:

A.Nocentini, A.Bonardi, C.Bazzicalupi, V.Alterio, D.Esposito, S.M.Monti, M.Smietana, G.De Simone, C.T.Supuran, P.Gratteri, J.Y.Winum. 6-Substituted Triazolyl Benzoxaboroles As Selective Carbonic Anhydrase Inhibitors: in Silico Design, Synthesis, and X-Ray Crystallography. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 37283561
DOI: 10.1021/ACS.JMEDCHEM.3C00433
Page generated: Wed Oct 30 18:54:00 2024

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