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Bromine in PDB 6xzo: Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((4-Bromo-2-Hydroxybenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide

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

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((4-Bromo-2-Hydroxybenzyl)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-Bromo-2-Hydroxybenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide, PDB code: 6xzo 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) 55.28 / 1.44
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.072, 70.888, 121.506, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 21.6

Other elements in 6xzo:

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

Bromine binding site 1 out of 2 in 6xzo

Go back to Bromine Binding Sites List in 6xzo
Bromine binding site 1 out of 2 in the Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((4-Bromo-2-Hydroxybenzyl)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-((4-Bromo-2-Hydroxybenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br302

b:74.0
occ:1.00
 BR1 A:O55302 0.0 74.0 1.0
C23 A:O55302 1.9 46.7 1.0
C22 A:O55302 2.8 41.2 1.0
C25 A:O55302 2.9 44.5 1.0
C20 A:O55302 4.1 37.9 1.0
C26 A:O55302 4.2 43.2 1.0
C19 A:O55302 4.7 39.5 1.0

Bromine binding site 2 out of 2 in 6xzo

Go back to Bromine Binding Sites List in 6xzo
Bromine binding site 2 out of 2 in the Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((4-Bromo-2-Hydroxybenzyl)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-((4-Bromo-2-Hydroxybenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br302

b:0.6
occ:1.00
 BR1 B:O55302 0.0 0.6 1.0
C23 B:O55302 1.9 57.9 1.0
C25 B:O55302 2.9 50.5 1.0
C22 B:O55302 2.9 57.1 1.0
N11 B:O55302 3.4 33.1 1.0
C07 B:O55302 3.7 26.7 1.0
C08 B:O55302 3.7 26.7 1.0
CD1 B:LEU141 3.8 15.5 1.0
CD2 B:LEU198 4.1 16.4 1.0
CD1 B:LEU131 4.1 17.8 1.0
CZ B:PHE91 4.2 16.2 1.0
C26 B:O55302 4.2 47.5 1.0
C20 B:O55302 4.2 53.3 1.0
CD1 B:LEU198 4.3 16.2 1.0
CB B:ALA135 4.3 19.5 1.0
CE2 B:PHE91 4.5 17.7 1.0
C12 B:O55302 4.6 43.9 1.0
CD2 B:LEU141 4.7 17.4 1.0
C19 B:O55302 4.7 50.7 1.0
C06 B:O55302 4.7 19.9 1.0
C09 B:O55302 4.8 18.2 1.0
CG B:LEU198 4.8 14.7 1.0
CG B:LEU141 4.9 15.4 1.0
CG B:LEU131 4.9 18.1 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: Thu Jul 11 03:07:50 2024

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