Zinc in PDB 6xzx: 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;

The structure of Crystal Structure of Human Carbonic Anhydrase I in Complex with 4-(3- (2-((2-Fluorobenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide, PDB code: 6xzx 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)	60.40 / 1.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.841, 70.985, 120.802, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 22.4

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

Zinc 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 Zinc with other atoms in the Zn 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:Zn301 b:23.6 occ:1.00 N01 A:O5H302 1.9 22.7 1.0 ND1 A:HIS119 2.0 22.5 1.0 NE2 A:HIS96 2.1 23.4 1.0 NE2 A:HIS94 2.1 23.1 1.0 CE1 A:HIS119 2.9 24.8 1.0 CD2 A:HIS96 2.9 25.8 1.0 S02 A:O5H302 3.0 25.0 1.0 O04 A:O5H302 3.1 31.1 1.0 CD2 A:HIS94 3.1 22.4 1.0 CE1 A:HIS94 3.1 24.4 1.0 CE1 A:HIS96 3.1 21.1 1.0 CG A:HIS119 3.2 21.6 1.0 CB A:HIS119 3.6 21.8 1.0 OE2 A:GLU106 4.0 24.9 1.0 OG1 A:THR199 4.0 25.3 1.0 C05 A:O5H302 4.1 29.1 1.0 NE2 A:HIS119 4.1 23.7 1.0 CG A:HIS96 4.1 21.4 1.0 ND1 A:HIS94 4.2 25.5 1.0 ND1 A:HIS96 4.2 22.9 1.0 CG A:HIS94 4.2 25.3 1.0 CD2 A:HIS119 4.2 21.7 1.0 O03 A:O5H302 4.2 27.4 1.0 C06 A:O5H302 4.5 35.8 1.0 O A:HOH500 4.5 34.5 1.0 O A:HOH486 4.7 25.6 1.0 C10 A:O5H302 5.0 35.6 1.0 CD A:GLU106 5.0 23.9 1.0

Zinc 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 Zinc with other atoms in the Zn 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:Zn301 b:22.6 occ:1.00 N01 B:O5H302 2.0 22.1 1.0 NE2 B:HIS96 2.0 19.9 1.0 NE2 B:HIS94 2.0 21.4 1.0 ND1 B:HIS119 2.0 23.8 1.0 CE1 B:HIS119 2.9 20.8 1.0 CD2 B:HIS96 3.0 23.0 1.0 O04 B:O5H302 3.0 25.2 1.0 CE1 B:HIS94 3.0 22.6 1.0 S02 B:O5H302 3.0 24.6 1.0 CE1 B:HIS96 3.0 23.0 1.0 CD2 B:HIS94 3.0 20.5 1.0 CG B:HIS119 3.1 20.8 1.0 CB B:HIS119 3.6 21.9 1.0 OG1 B:THR199 3.9 24.2 1.0 C05 B:O5H302 4.0 23.7 1.0 OE2 B:GLU106 4.0 25.2 1.0 NE2 B:HIS119 4.1 22.2 1.0 ND1 B:HIS94 4.1 23.1 1.0 CG B:HIS96 4.1 22.4 1.0 ND1 B:HIS96 4.1 23.4 1.0 CG B:HIS94 4.2 23.0 1.0 CD2 B:HIS119 4.2 20.7 1.0 O03 B:O5H302 4.3 29.1 1.0 O B:HOH497 4.3 27.5 1.0 C06 B:O5H302 4.4 27.2 1.0 O B:HOH492 4.5 24.3 1.0 C10 B:O5H302 4.9 30.7 1.0

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