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Zinc in PDB 6b4d: Crystal Structure of Human Carbonic Anhydrase II in Complex with A Heteroaryl-Pyrazole Carboxylic Acid Derivative.

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with A Heteroaryl-Pyrazole Carboxylic Acid Derivative.

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with A Heteroaryl-Pyrazole Carboxylic Acid Derivative.:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase II in Complex with A Heteroaryl-Pyrazole Carboxylic Acid Derivative., PDB code: 6b4d was solved by C.L.Lomelino, B.P.Mahon, R.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.90 / 1.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.359, 41.507, 72.333, 90.00, 104.25, 90.00
R / Rfree (%) 13.9 / 15.6

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase II in Complex with A Heteroaryl-Pyrazole Carboxylic Acid Derivative. (pdb code 6b4d). 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 Heteroaryl-Pyrazole Carboxylic Acid Derivative., PDB code: 6b4d:

Zinc binding site 1 out of 1 in 6b4d

Go back to Zinc Binding Sites List in 6b4d
Zinc binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase II in Complex with A Heteroaryl-Pyrazole Carboxylic Acid Derivative.


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 Heteroaryl-Pyrazole Carboxylic Acid Derivative. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:6.2
occ:1.00
O A:HOH429 1.9 9.3 0.5
O A:HOH429 1.9 16.4 0.5
NE2 A:HIS94 2.0 6.0 1.0
NE2 A:HIS96 2.0 5.8 1.0
ND1 A:HIS119 2.1 5.8 1.0
CE1 A:HIS119 2.9 5.7 1.0
CD2 A:HIS94 3.0 6.2 1.0
CD2 A:HIS96 3.0 5.6 1.0
HE1 A:HIS119 3.0 6.8 1.0
CE1 A:HIS94 3.0 5.5 1.0
CE1 A:HIS96 3.0 6.2 1.0
HD2 A:HIS94 3.1 7.4 1.0
CG A:HIS119 3.2 5.3 1.0
HD2 A:HIS96 3.2 6.8 1.0
HE1 A:HIS96 3.2 7.5 1.0
HE1 A:HIS94 3.3 6.6 1.0
HB2 A:HIS119 3.3 6.9 1.0
HG1 A:THR199 3.4 7.1 1.0
CB A:HIS119 3.6 5.8 1.0
OAS A:53X305 3.7 16.8 1.0
OG1 A:THR199 3.7 6.0 1.0
HB3 A:HIS119 3.8 6.9 1.0
OE1 A:GLU106 4.0 6.1 1.0
NE2 A:HIS119 4.1 6.0 1.0
ND1 A:HIS94 4.1 6.1 1.0
CG A:HIS94 4.1 5.9 1.0
ND1 A:HIS96 4.2 6.2 1.0
CG A:HIS96 4.2 6.0 1.0
HH2 A:TRP209 4.2 8.5 1.0
CD2 A:HIS119 4.2 5.7 1.0
O A:HOH603 4.3 21.5 1.0
O A:HOH685 4.5 12.6 0.5
CAO A:53X305 4.6 13.8 1.0
OAT A:53X305 4.6 13.8 1.0
HG23 A:THR200 4.8 12.0 1.0
HE2 A:HIS119 4.8 7.2 1.0
CD A:GLU106 4.9 5.5 1.0
HD1 A:HIS94 4.9 7.3 1.0
O A:HOH635 4.9 22.4 1.0
HD1 A:HIS96 4.9 7.4 1.0

Reference:

R.Cadoni, N.Pala, C.Lomelino, B.P.Mahon, R.Mckenna, R.Dallocchio, A.Dessi, M.Carcelli, D.Rogolino, V.Sanna, M.Rassu, C.Iaccarino, D.Vullo, C.T.Supuran, M.Sechi. Exploring Heteroaryl-Pyrazole Carboxylic Acids As Human Carbonic Anhydrase XII Inhibitors. Acs Med Chem Lett V. 8 941 2017.
ISSN: ISSN 1948-5875
PubMed: 28947941
DOI: 10.1021/ACSMEDCHEMLETT.7B00229
Page generated: Wed Dec 16 11:31:24 2020

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