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Zinc 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:

Fluorine (F) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 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-((4-Fluorobenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide, PDB code: 6xzs:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 6xzs

Go back to Zinc Binding Sites List in 6xzs
Zinc 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 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-((4-Fluorobenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:19.4
occ:1.00
 N01 A:O5K302 1.9 19.7 1.0
NE2 A:HIS94 2.0 16.8 1.0
ND1 A:HIS119 2.1 16.2 1.0
NE2 A:HIS96 2.1 18.2 1.0
CE1 A:HIS119 2.9 19.7 1.0
CE1 A:HIS94 3.0 21.6 1.0
CD2 A:HIS94 3.0 18.6 1.0
CD2 A:HIS96 3.0 17.2 1.0
S02 A:O5K302 3.0 22.9 1.0
O04 A:O5K302 3.1 25.2 1.0
CE1 A:HIS96 3.1 19.2 1.0
CG A:HIS119 3.2 17.1 1.0
CB A:HIS119 3.6 19.2 1.0
OG1 A:THR199 4.0 19.1 1.0
OE2 A:GLU106 4.1 21.2 1.0
ND1 A:HIS94 4.1 21.0 1.0
NE2 A:HIS119 4.1 19.7 1.0
CG A:HIS94 4.1 19.0 1.0
C05 A:O5K302 4.2 24.4 1.0
CG A:HIS96 4.2 17.7 1.0
ND1 A:HIS96 4.2 19.9 1.0
O03 A:O5K302 4.2 23.3 1.0
CD2 A:HIS119 4.2 18.5 1.0
O A:HOH507 4.5 23.9 1.0
O A:HOH484 4.6 19.9 1.0
C10 A:O5K302 4.8 28.8 1.0
C06 A:O5K302 5.0 30.1 1.0

Zinc binding site 2 out of 2 in 6xzs

Go back to Zinc Binding Sites List in 6xzs
Zinc 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 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-((4-Fluorobenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn301

b:19.1
occ:1.00
 N01 B:O5K302 1.9 19.1 1.0
NE2 B:HIS94 2.0 15.3 1.0
ND1 B:HIS119 2.1 18.5 1.0
NE2 B:HIS96 2.1 16.5 1.0
CE1 B:HIS119 2.9 16.2 1.0
CE1 B:HIS94 3.0 22.7 1.0
CD2 B:HIS96 3.0 18.3 1.0
CD2 B:HIS94 3.0 17.9 1.0
S02 B:O5K302 3.0 20.6 1.0
CE1 B:HIS96 3.1 18.3 1.0
O04 B:O5K302 3.1 22.2 1.0
CG B:HIS119 3.2 16.0 1.0
CB B:HIS119 3.6 18.6 1.0
OG1 B:THR199 4.0 20.2 1.0
C05 B:O5K302 4.0 22.4 1.0
NE2 B:HIS119 4.1 20.3 1.0
ND1 B:HIS94 4.1 23.3 1.0
OE2 B:GLU106 4.1 21.2 1.0
CG B:HIS94 4.1 19.7 1.0
CG B:HIS96 4.2 20.3 1.0
ND1 B:HIS96 4.2 19.1 1.0
CD2 B:HIS119 4.2 19.6 1.0
O03 B:O5K302 4.3 22.0 1.0
O B:HOH488 4.6 23.3 1.0
O B:HOH481 4.7 20.0 1.0
C10 B:O5K302 4.7 28.4 1.0
C06 B:O5K302 4.7 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 Oct 29 11:18:26 2024

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