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Zinc in PDB 6b5a: Carbonic Anhydrase IX-Mimic in Complex with Nitrogenous Base-Bearing Benezenesulfonamide

Enzymatic activity of Carbonic Anhydrase IX-Mimic in Complex with Nitrogenous Base-Bearing Benezenesulfonamide

All present enzymatic activity of Carbonic Anhydrase IX-Mimic in Complex with Nitrogenous Base-Bearing Benezenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Carbonic Anhydrase IX-Mimic in Complex with Nitrogenous Base-Bearing Benezenesulfonamide, PDB code: 6b5a was solved by C.L.Lomelino, R.M.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.01 / 1.62
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.015, 41.246, 71.766, 90.00, 103.68, 90.00
R / Rfree (%) 15.5 / 20.1

Zinc Binding Sites:

The binding sites of Zinc atom in the Carbonic Anhydrase IX-Mimic in Complex with Nitrogenous Base-Bearing Benezenesulfonamide (pdb code 6b5a). 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 Carbonic Anhydrase IX-Mimic in Complex with Nitrogenous Base-Bearing Benezenesulfonamide, PDB code: 6b5a:

Zinc binding site 1 out of 1 in 6b5a

Go back to Zinc Binding Sites List in 6b5a
Zinc binding site 1 out of 1 in the Carbonic Anhydrase IX-Mimic in Complex with Nitrogenous Base-Bearing Benezenesulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Carbonic Anhydrase IX-Mimic in Complex with Nitrogenous Base-Bearing Benezenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:8.8
occ:1.00
H261 A:CQS302 1.3 11.2 0.9
NE2 A:HIS94 2.0 9.7 1.0
NE2 A:HIS96 2.0 11.0 1.0
ND1 A:HIS119 2.1 8.1 1.0
N26 A:CQS302 2.2 8.9 0.9
H262 A:CQS302 2.8 11.2 0.9
CD2 A:HIS96 2.9 14.0 1.0
CE1 A:HIS119 2.9 9.0 1.0
CE1 A:HIS94 3.0 11.1 1.0
O25 A:CQS302 3.0 6.8 0.9
CD2 A:HIS94 3.0 11.5 1.0
HD2 A:HIS96 3.1 17.2 1.0
HE1 A:HIS119 3.1 11.2 1.0
S23 A:CQS302 3.1 7.4 0.9
CE1 A:HIS96 3.1 11.3 1.0
CG A:HIS119 3.1 8.0 1.0
HE1 A:HIS94 3.2 13.7 1.0
HB2 A:HIS119 3.2 9.9 1.0
HD2 A:HIS94 3.2 14.2 1.0
HE1 A:HIS96 3.3 14.0 1.0
HG1 A:THR199 3.5 10.8 1.0
CB A:HIS119 3.6 7.9 1.0
HB3 A:HIS119 3.7 9.9 1.0
O A:HOH481 3.7 11.6 1.0
OG1 A:THR199 3.8 8.7 1.0
OE1 A:GLU106 4.0 9.8 1.0
O24 A:CQS302 4.1 4.6 0.9
ND1 A:HIS94 4.1 11.0 1.0
NE2 A:HIS119 4.1 8.0 1.0
CG A:HIS96 4.1 7.4 1.0
ND1 A:HIS96 4.2 12.4 1.0
CG A:HIS94 4.2 9.2 1.0
CD2 A:HIS119 4.2 8.6 1.0
HH2 A:TRP209 4.3 9.6 1.0
C06 A:CQS302 4.3 11.3 0.9
O A:HOH488 4.8 17.4 1.0
HE2 A:HIS119 4.9 10.1 1.0
HD1 A:HIS94 4.9 13.6 1.0
HG11 A:VAL143 4.9 12.4 1.0
CD A:GLU106 4.9 7.4 1.0
H051 A:CQS302 4.9 10.4 0.9
H011 A:CQS302 4.9 13.6 0.9
HD1 A:HIS96 4.9 15.3 1.0
HG23 A:THR200 5.0 9.6 1.0

Reference:

A.Nocentini, S.Bua, C.L.Lomelino, R.Mckenna, M.Menicatti, G.Bartolucci, B.Tenci, L.Di Cesare Mannelli, C.Ghelardini, P.Gratteri, C.T.Supuran. Discovery of New Sulfonamide Carbonic Anhydrase IX Inhibitors Incorporating Nitrogenous Bases. Acs Med Chem Lett V. 8 1314 2017.
ISSN: ISSN 1948-5875
PubMed: 29259754
DOI: 10.1021/ACSMEDCHEMLETT.7B00399
Page generated: Wed Dec 16 11:31:27 2020

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