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Zinc 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:

Bromine (Br) 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-((2-Fluorobenzyl)Amino)Ethyl)Ureido) Benzenesulfonamide (pdb code 6y00). 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: 6y00:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 6y00

Go back to Zinc Binding Sites List in 6y00
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:16.4
occ:1.00
 O03 A:O5T302 1.9 22.9 1.0
NE2 A:HIS94 2.0 15.8 1.0
NE2 A:HIS96 2.0 16.0 1.0
ND1 A:HIS119 2.1 15.3 1.0
CE1 A:HIS119 2.9 16.5 1.0
CD2 A:HIS96 3.0 15.2 1.0
S02 A:O5T302 3.0 19.7 1.0
CE1 A:HIS94 3.0 18.9 1.0
CD2 A:HIS94 3.0 16.7 1.0
CE1 A:HIS96 3.1 16.7 1.0
N01 A:O5T302 3.1 21.2 1.0
CG A:HIS119 3.2 15.9 1.0
CB A:HIS119 3.6 16.1 1.0
OG1 A:THR199 3.9 17.2 1.0
OE2 A:GLU106 4.0 18.3 1.0
NE2 A:HIS119 4.1 17.8 1.0
ND1 A:HIS94 4.1 17.6 1.0
ND1 A:HIS96 4.2 16.9 1.0
CG A:HIS96 4.2 16.0 1.0
CG A:HIS94 4.2 16.6 1.0
C05 A:O5T302 4.2 20.4 1.0
NE2 A:HIS200 4.2 31.5 1.0
O04 A:O5T302 4.2 20.3 1.0
CD2 A:HIS119 4.2 16.7 1.0
O A:HOH499 4.6 22.9 1.0
CD2 A:HIS200 4.6 23.2 1.0
O A:HOH473 4.7 16.5 1.0
C06 A:O5T302 4.8 22.8 1.0
C10 A:O5T302 4.9 27.2 1.0

Zinc binding site 2 out of 2 in 6y00

Go back to Zinc Binding Sites List in 6y00
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:17.0
occ:1.00
 N01 B:O5T302 1.9 1.0 1.0
NE2 B:HIS94 2.0 16.7 1.0
ND1 B:HIS119 2.0 28.1 1.0
NE2 B:HIS96 2.0 12.7 1.0
CE1 B:HIS119 2.9 20.5 1.0
S02 B:O5T302 2.9 48.6 1.0
O04 B:O5T302 3.0 31.1 1.0
CD2 B:HIS96 3.0 16.0 1.0
CD2 B:HIS94 3.0 16.2 1.0
CE1 B:HIS94 3.0 19.0 1.0
CE1 B:HIS96 3.1 17.9 1.0
CG B:HIS119 3.2 17.1 1.0
CB B:HIS119 3.6 16.2 1.0
OG1 B:THR199 3.9 16.8 1.0
NE2 B:HIS119 4.1 17.5 1.0
OE2 B:GLU106 4.1 17.3 1.0
ND1 B:HIS94 4.1 18.8 1.0
CG B:HIS96 4.2 16.8 1.0
ND1 B:HIS96 4.2 16.1 1.0
CG B:HIS94 4.2 15.9 1.0
O03 B:O5T302 4.2 22.5 1.0
C05 B:O5T302 4.2 34.0 1.0
CD2 B:HIS119 4.2 15.6 1.0
O B:HOH493 4.5 21.2 1.0
O B:HOH504 4.6 16.8 1.0
C06 B:O5T302 4.9 34.8 1.0
C10 B:O5T302 4.9 37.4 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 11:19:26 2024

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