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

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

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

Resolution Low / High (Å) 61.77 / 1.53
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.564, 71.663, 121.832, 90.00, 90.00, 90.00
R / Rfree (%) 19.6 / 21.8

Other elements in 6xzs:

The structure of Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((4-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-((4-Fluorobenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide (pdb code 6xzs). 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-((4-Fluorobenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide, PDB code: 6xzs:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6xzs

Go back to Fluorine Binding Sites List in 6xzs
Fluorine binding site 1 out of 2 in the Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((4-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-((4-Fluorobenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:52.9
occ:1.00
 F23 A:O5K302 0.0 52.9 1.0
C22 A:O5K302 1.4 54.1 1.0
C21 A:O5K302 2.4 53.3 1.0
C24 A:O5K302 2.4 54.1 1.0
OH A:TYR204 2.8 36.3 1.0
C20 A:O5K302 3.6 49.4 1.0
CZ A:TYR204 3.6 38.2 1.0
C25 A:O5K302 3.7 50.8 1.0
CE2 A:TYR204 4.0 29.6 1.0
C19 A:O5K302 4.1 45.6 1.0
CB A:SER136 4.4 34.4 1.0
OG A:SER136 4.6 29.1 1.0
CE1 A:TYR204 4.7 34.4 1.0

Fluorine binding site 2 out of 2 in 6xzs

Go back to Fluorine Binding Sites List in 6xzs
Fluorine binding site 2 out of 2 in the Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((4-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-((4-Fluorobenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:50.0
occ:1.00
 F23 B:O5K302 0.0 50.0 1.0
C22 B:O5K302 1.4 43.9 1.0
C21 B:O5K302 2.4 45.7 1.0
C24 B:O5K302 2.4 46.6 1.0
CD1 B:LEU141 3.6 21.8 1.0
C20 B:O5K302 3.6 49.0 1.0
C25 B:O5K302 3.7 46.9 1.0
N11 B:O5K302 3.7 44.2 1.0
CD2 B:LEU198 4.0 24.4 1.0
C08 B:O5K302 4.0 38.5 1.0
C07 B:O5K302 4.1 35.2 1.0
CB B:ALA135 4.1 28.7 1.0
CZ B:PHE91 4.1 19.4 1.0
CD1 B:LEU131 4.1 25.7 1.0
C19 B:O5K302 4.1 51.2 1.0
CD1 B:LEU198 4.2 25.7 1.0
CE2 B:PHE91 4.5 20.1 1.0
CD2 B:LEU141 4.5 23.7 1.0
CG B:LEU198 4.7 24.0 1.0
CG B:LEU141 4.7 22.2 1.0
C09 B:O5K302 4.8 36.2 1.0
CA B:ALA135 4.9 28.9 1.0
C12 B:O5K302 4.9 39.3 1.0
C06 B:O5K302 4.9 31.1 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 04:18:18 2024

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