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Fluorine in PDB 6xze: Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((2-Fluorobenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((2-Fluorobenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((2-Fluorobenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((2-Fluorobenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide, PDB code: 6xze was solved by G.Zanotti, A.Majid, M.Bozdag, A.Angeli, F.Carta, P.Berto, C.Supuran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 55.67 / 1.54
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.601, 71.645, 121.690, 90.00, 90.00, 90.00
R / Rfree (%) 19 / 21.4

Other elements in 6xze:

The structure of Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((2-Fluorobenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((2-Fluorobenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide (pdb code 6xze). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((2-Fluorobenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide, PDB code: 6xze:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6xze

Go back to Fluorine Binding Sites List in 6xze
Fluorine binding site 1 out of 2 in the Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((2-Fluorobenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((2-Fluorobenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:58.8
occ:1.00
 F25 A:O4Z302 0.0 58.8 1.0
C24 A:O4Z302 1.4 53.7 1.0
C23 A:O4Z302 2.4 48.7 1.0
C19 A:O4Z302 2.4 49.7 1.0
C18 A:O4Z302 2.8 47.4 1.0
C16 A:O4Z302 3.1 50.7 1.0
N17 A:O4Z302 3.5 49.2 1.0
C22 A:O4Z302 3.6 51.8 1.0
C20 A:O4Z302 3.6 53.0 1.0
C15 A:O4Z302 4.1 48.8 1.0
C21 A:O4Z302 4.1 55.0 1.0
N14 A:O4Z302 4.2 50.3 1.0
O A:HOH625 4.8 54.8 1.0

Fluorine binding site 2 out of 2 in 6xze

Go back to Fluorine Binding Sites List in 6xze
Fluorine binding site 2 out of 2 in the Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((2-Fluorobenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((2-Fluorobenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:56.7
occ:1.00
 F25 B:O4Z302 0.0 56.7 1.0
C24 B:O4Z302 1.4 47.0 1.0
C23 B:O4Z302 2.4 44.5 1.0
C19 B:O4Z302 2.4 41.0 1.0
N17 B:O4Z302 2.6 46.1 1.0
C18 B:O4Z302 2.8 47.1 1.0
C22 B:O4Z302 3.6 41.0 1.0
C20 B:O4Z302 3.6 45.8 1.0
CD B:PRO202 3.8 25.1 1.0
C16 B:O4Z302 4.0 47.3 1.0
N14 B:O4Z302 4.0 38.3 1.0
O B:HOH498 4.0 34.5 1.0
CG B:PRO202 4.1 24.9 1.0
C21 B:O4Z302 4.1 39.1 1.0
C12 B:O4Z302 4.2 36.6 1.0
C15 B:O4Z302 4.3 38.9 1.0
O13 B:O4Z302 4.6 40.8 1.0
N11 B:O4Z302 4.6 34.1 1.0

Reference:

M.Ali, M.Bozdag, U.Farooq, A.Angeli, F.Carta, P.Berto, G.Zanotti, C.T.Supuran. Benzylaminoethyureido-Tailed Benzenesulfonamides: Design, Synthesis, Kinetic and X-Ray Investigations on Human Carbonic Anhydrases. Int J Mol Sci V. 21 2020.
ISSN: ESSN 1422-0067
PubMed: 32272689
DOI: 10.3390/IJMS21072560
Page generated: Fri Aug 2 04:18:13 2024

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