Atomistry » Fluorine » PDB 6xl4-6y8n » 6xzs
Atomistry »
  Fluorine »
    PDB 6xl4-6y8n »
      6xzs »

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: Tue Jul 15 17:34:13 2025

Last articles

Fe in 8D9M
Fe in 8D9J
Fe in 8D9D
Fe in 8D9P
Fe in 8D96
Fe in 8D8L
Fe in 8D94
Fe in 8D5V
Fe in 8D8P
Fe in 8D8K
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy