Fluorine in PDB 6xzy: 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: 6xzy 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) 61.21 / 1.66
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.513, 70.852, 121.562, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 22.1

Other elements in 6xzy:

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 6xzy). 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: 6xzy:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6xzy

Go back to Fluorine Binding Sites List in 6xzy
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:53.7
occ:1.00
 F25 A:O5N302 0.0 53.7 1.0
C24 A:O5N302 1.4 48.7 1.0
C19 A:O5N302 2.4 48.6 1.0
C23 A:O5N302 2.4 44.1 1.0
O13 A:O5N302 2.4 45.1 1.0
C18 A:O5N302 2.7 53.9 1.0
C12 A:O5N302 3.5 37.4 1.0
C22 A:O5N302 3.6 47.3 1.0
C20 A:O5N302 3.6 45.6 1.0
O A:HOH636 3.7 45.7 1.0
CD2 A:LEU131 3.7 28.6 1.0
CE2 A:PHE91 3.8 18.7 1.0
C08 A:O5N302 3.9 34.1 1.0
N17 A:O5N302 4.1 56.1 1.0
C21 A:O5N302 4.1 44.5 1.0
C15 A:O5N302 4.2 44.5 1.0
C16 A:O5N302 4.3 47.8 1.0
N14 A:O5N302 4.4 38.7 1.0
CZ A:PHE91 4.4 18.2 1.0
CG A:LEU131 4.4 24.9 1.0
CD1 A:LEU131 4.5 26.2 1.0
N11 A:O5N302 4.5 37.0 1.0
C07 A:O5N302 4.6 34.6 1.0
CD2 A:PHE91 4.7 21.7 1.0
C09 A:O5N302 4.7 27.5 1.0
NE2 A:GLN92 4.8 22.9 1.0

Fluorine binding site 2 out of 2 in 6xzy

Go back to Fluorine Binding Sites List in 6xzy
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:46.4
occ:1.00
 F25 B:O5N302 0.0 46.4 1.0
C24 B:O5N302 1.4 40.9 1.0
C19 B:O5N302 2.4 45.4 1.0
C23 B:O5N302 2.4 38.4 1.0
C18 B:O5N302 2.8 44.0 1.0
O13 B:O5N302 2.8 33.6 1.0
CE2 B:PHE91 3.3 21.8 1.0
C08 B:O5N302 3.4 29.2 1.0
C22 B:O5N302 3.6 41.8 1.0
C20 B:O5N302 3.6 44.1 1.0
CZ B:PHE91 3.7 23.7 1.0
C12 B:O5N302 3.7 34.0 1.0
CD2 B:LEU131 3.9 23.2 1.0
N17 B:O5N302 4.1 51.1 1.0
C21 B:O5N302 4.1 39.1 1.0
C09 B:O5N302 4.2 28.9 1.0
C07 B:O5N302 4.2 31.8 1.0
CD1 B:LEU131 4.3 23.1 1.0
N11 B:O5N302 4.3 31.4 1.0
CD2 B:PHE91 4.4 23.3 1.0
C16 B:O5N302 4.5 42.8 1.0
CG B:LEU131 4.5 27.4 1.0
NE2 B:GLN92 4.6 27.7 1.0
N14 B:O5N302 4.7 34.7 1.0
C15 B:O5N302 4.8 37.4 1.0
CE1 B:PHE91 5.0 22.8 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: Sun Dec 13 13:38:51 2020

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