Atomistry » Fluorine » PDB 6xk9-6y8h » 6xze
Atomistry »
  Fluorine »
    PDB 6xk9-6y8h »
      6xze »

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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy