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Bromine in PDB 6y00: 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: 6y00 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) 60.70 / 1.37
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.572, 71.384, 121.397, 90.00, 90.00, 90.00
R / Rfree (%) 19.8 / 21.8

Other elements in 6y00:

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

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((2-Fluorobenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide (pdb code 6y00). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine 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: 6y00:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 6y00

Go back to Bromine Binding Sites List in 6y00
Bromine 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 Bromine with other atoms in the Br 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:Br302

b:57.7
occ:1.00
BR1 A:O5T302 0.0 57.7 1.0
C22 A:O5T302 1.9 32.2 1.0
C24 A:O5T302 2.9 37.5 1.0
C21 A:O5T302 2.9 33.1 1.0
CD1 A:LEU141 3.5 19.1 1.0
CB A:ALA135 3.6 25.9 1.0
CD1 A:LEU131 4.0 22.1 1.0
CD2 A:LEU198 4.1 21.0 1.0
C08 A:O5T302 4.1 26.1 1.0
CD1 A:LEU198 4.1 22.3 1.0
C25 A:O5T302 4.2 40.1 1.0
C20 A:O5T302 4.2 36.0 1.0
C09 A:O5T302 4.2 26.7 1.0
CA A:ALA135 4.3 24.5 1.0
CD2 A:LEU141 4.4 23.5 1.0
CG A:LEU141 4.5 20.9 1.0
CZ A:PHE91 4.5 21.2 1.0
C19 A:O5T302 4.7 37.8 1.0
O A:HOH719 4.7 29.8 1.0
CG A:LEU198 4.7 20.2 1.0
O A:ALA135 4.7 24.9 1.0
CG A:LEU131 4.8 21.0 1.0
C A:ALA135 5.0 24.7 1.0

Bromine binding site 2 out of 2 in 6y00

Go back to Bromine Binding Sites List in 6y00
Bromine 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 Bromine with other atoms in the Br 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:Br302

b:0.9
occ:1.00
BR1 B:O5T302 0.0 0.9 1.0
C22 B:O5T302 1.9 44.0 1.0
C21 B:O5T302 2.9 45.8 1.0
C24 B:O5T302 2.9 46.8 1.0
CD1 B:LEU141 3.4 19.8 1.0
CB B:ALA135 3.6 29.3 1.0
CD1 B:LEU131 4.0 21.1 1.0
C08 B:O5T302 4.1 37.4 1.0
CD2 B:LEU198 4.1 24.1 1.0
CD2 B:LEU141 4.2 23.1 1.0
C20 B:O5T302 4.2 46.0 1.0
C25 B:O5T302 4.2 52.1 1.0
CD1 B:LEU198 4.2 25.3 1.0
CA B:ALA135 4.3 26.1 1.0
CG B:LEU141 4.4 21.0 1.0
C09 B:O5T302 4.4 37.1 1.0
CZ B:PHE91 4.4 18.0 1.0
C19 B:O5T302 4.7 47.8 1.0
O B:HOH703 4.8 32.9 1.0
CG B:LEU131 4.8 20.7 1.0
O B:ALA135 4.8 26.0 1.0
CG B:LEU198 4.8 20.1 1.0
CE2 B:PHE91 4.9 18.2 1.0
C07 B:O5T302 4.9 37.1 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: Sat Dec 12 02:41:06 2020

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