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Fluorine in PDB 5wex: Discovery of New Selenoureido Analogs of 4-(4-Fluorophenylureido) Benzenesulfonamides As Carbonic Anhydrase Inhibitors

Enzymatic activity of Discovery of New Selenoureido Analogs of 4-(4-Fluorophenylureido) Benzenesulfonamides As Carbonic Anhydrase Inhibitors

All present enzymatic activity of Discovery of New Selenoureido Analogs of 4-(4-Fluorophenylureido) Benzenesulfonamides As Carbonic Anhydrase Inhibitors:
4.2.1.1;

Protein crystallography data

The structure of Discovery of New Selenoureido Analogs of 4-(4-Fluorophenylureido) Benzenesulfonamides As Carbonic Anhydrase Inhibitors, PDB code: 5wex was solved by A.Angeli, D.Tanini, T.S.Peat, L.Di Cesare Mannelli, G.Bartolucci, A.Capperucci, C.Ghelardini, C.T.Supuran, F.Carta, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.10 / 1.26
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.472, 41.502, 72.350, 90.00, 104.39, 90.00
R / Rfree (%) 11.8 / 14.7

Other elements in 5wex:

The structure of Discovery of New Selenoureido Analogs of 4-(4-Fluorophenylureido) Benzenesulfonamides As Carbonic Anhydrase Inhibitors also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Discovery of New Selenoureido Analogs of 4-(4-Fluorophenylureido) Benzenesulfonamides As Carbonic Anhydrase Inhibitors (pdb code 5wex). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Discovery of New Selenoureido Analogs of 4-(4-Fluorophenylureido) Benzenesulfonamides As Carbonic Anhydrase Inhibitors, PDB code: 5wex:

Fluorine binding site 1 out of 1 in 5wex

Go back to Fluorine Binding Sites List in 5wex
Fluorine binding site 1 out of 1 in the Discovery of New Selenoureido Analogs of 4-(4-Fluorophenylureido) Benzenesulfonamides As Carbonic Anhydrase Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of New Selenoureido Analogs of 4-(4-Fluorophenylureido) Benzenesulfonamides As Carbonic Anhydrase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:48.4
occ:0.90
 F19 A:8JS303 0.0 48.4 0.9
C18 A:8JS303 1.4 32.6 0.9
C17 A:8JS303 2.4 32.1 0.9
C20 A:8JS303 2.4 25.7 0.9
CG A:PRO202 3.6 15.6 1.0
C16 A:8JS303 3.6 36.6 0.9
C21 A:8JS303 3.7 28.1 0.9
O A:HOH626 3.8 40.8 1.0
CD1 A:LEU204 4.0 14.6 1.0
C15 A:8JS303 4.2 26.6 0.9
CG2 A:VAL135 4.3 12.9 1.0
CD A:PRO202 4.3 13.6 1.0
O A:HOH442 4.3 26.1 1.0
CB A:PRO202 4.7 14.3 1.0

Reference:

A.Angeli, D.Tanini, T.S.Peat, L.Di Cesare Mannelli, G.Bartolucci, A.Capperucci, C.Ghelardini, C.T.Supuran, F.Carta. Discovery of New Selenoureido Analogues of 4-(4-Fluorophenylureido)Benzenesulfonamide As Carbonic Anhydrase Inhibitors. Acs Med Chem Lett V. 8 963 2017.
ISSN: ISSN 1948-5875
PubMed: 28947945
DOI: 10.1021/ACSMEDCHEMLETT.7B00280
Page generated: Thu Aug 1 16:40:22 2024

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