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Zinc in PDB 6yqt: Crystal Structure of Human Ca II in Complex with A Sulfonamide Derivative of 2-Mercaptobenzoxazole

Enzymatic activity of Crystal Structure of Human Ca II in Complex with A Sulfonamide Derivative of 2-Mercaptobenzoxazole

All present enzymatic activity of Crystal Structure of Human Ca II in Complex with A Sulfonamide Derivative of 2-Mercaptobenzoxazole:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Ca II in Complex with A Sulfonamide Derivative of 2-Mercaptobenzoxazole, PDB code: 6yqt 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) 35.67 / 1.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.425, 41.484, 72.093, 90.00, 104.28, 90.00
R / Rfree (%) 17.8 / 20.6

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Ca II in Complex with A Sulfonamide Derivative of 2-Mercaptobenzoxazole (pdb code 6yqt). 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 Ca II in Complex with A Sulfonamide Derivative of 2-Mercaptobenzoxazole, PDB code: 6yqt:

Zinc binding site 1 out of 1 in 6yqt

Go back to Zinc Binding Sites List in 6yqt
Zinc binding site 1 out of 1 in the Crystal Structure of Human Ca II in Complex with A Sulfonamide Derivative of 2-Mercaptobenzoxazole


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 Ca II in Complex with A Sulfonamide Derivative of 2-Mercaptobenzoxazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:6.7
occ:1.00
 N2 A:P9E302 2.0 5.8 1.0
NE2 A:HIS96 2.0 4.0 1.0
NE2 A:HIS94 2.0 5.8 1.0
ND1 A:HIS119 2.0 5.8 1.0
O2 A:P9E302 2.9 5.5 1.0
CE1 A:HIS119 2.9 5.4 1.0
CD2 A:HIS94 3.0 6.7 1.0
CD2 A:HIS96 3.0 5.4 1.0
CE1 A:HIS94 3.0 6.0 1.0
CE1 A:HIS96 3.0 4.7 1.0
S2 A:P9E302 3.0 6.0 1.0
CG A:HIS119 3.1 5.5 1.0
CB A:HIS119 3.6 3.5 1.0
O A:HOH516 3.7 8.3 1.0
OG1 A:THR199 3.8 4.8 1.0
OE1 A:GLU106 3.9 6.2 1.0
O3 A:P9E302 4.1 6.0 1.0
NE2 A:HIS119 4.1 4.7 1.0
ND1 A:HIS94 4.1 5.8 1.0
CG A:HIS94 4.2 5.2 1.0
ND1 A:HIS96 4.2 4.7 1.0
CG A:HIS96 4.2 5.8 1.0
CD2 A:HIS119 4.2 4.5 1.0
C1 A:P9E302 4.3 7.5 1.0
O A:HOH548 4.7 21.4 1.0
C2 A:P9E302 4.9 8.0 1.0
CD A:GLU106 4.9 8.7 1.0

Reference:

M.Bozdag, C.T.Supuran, D.Esposito, A.Angeli, F.Carta, S.M.Monti, G.De Simone, V.Alterio. 2-Mercaptobenzoxazoles: A Class of Carbonic Anhydrase Inhibitors with A Novel Binding Mode to the Enzyme Active Site. Chem.Commun.(Camb.) V. 56 8297 2020.
ISSN: ESSN 1364-548X
PubMed: 32573627
DOI: 10.1039/D0CC02857F
Page generated: Tue Oct 29 15:14:08 2024

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