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Zinc in PDB 6faf: Crystal Structure of Human Carbonic Anhydrase I in Complex with the 3- (2,5-Dimethylphenyl)-1-(2-Hydroxy-5-Sulfamoylphenyl)Urea Inhibitor

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase I in Complex with the 3- (2,5-Dimethylphenyl)-1-(2-Hydroxy-5-Sulfamoylphenyl)Urea Inhibitor

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase I in Complex with the 3- (2,5-Dimethylphenyl)-1-(2-Hydroxy-5-Sulfamoylphenyl)Urea Inhibitor:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase I in Complex with the 3- (2,5-Dimethylphenyl)-1-(2-Hydroxy-5-Sulfamoylphenyl)Urea Inhibitor, PDB code: 6faf was solved by M.Ferraroni, C.T.Supuran, M.Bozdag, D.Chiapponi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 61.23 / 1.99
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.803, 71.086, 120.554, 90.00, 90.00, 90.00
R / Rfree (%) 20.3 / 25.7

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the 3- (2,5-Dimethylphenyl)-1-(2-Hydroxy-5-Sulfamoylphenyl)Urea Inhibitor (pdb code 6faf). 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 the 3- (2,5-Dimethylphenyl)-1-(2-Hydroxy-5-Sulfamoylphenyl)Urea Inhibitor, PDB code: 6faf:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 6faf

Go back to Zinc Binding Sites List in 6faf
Zinc binding site 1 out of 2 in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the 3- (2,5-Dimethylphenyl)-1-(2-Hydroxy-5-Sulfamoylphenyl)Urea Inhibitor


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 the 3- (2,5-Dimethylphenyl)-1-(2-Hydroxy-5-Sulfamoylphenyl)Urea Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:33.5
occ:1.00
 ND1 A:HIS119 1.9 26.8 1.0
N5 A:D3B302 2.0 53.3 1.0
NE2 A:HIS94 2.0 30.7 1.0
NE2 A:HIS96 2.1 29.8 1.0
CE1 A:HIS119 2.7 28.0 1.0
O3 A:D3B302 2.8 60.5 1.0
S2 A:D3B302 2.9 58.5 1.0
CD2 A:HIS96 2.9 30.0 1.0
CE1 A:HIS94 3.0 32.1 1.0
CD2 A:HIS94 3.1 32.3 1.0
CG A:HIS119 3.1 27.0 1.0
CE1 A:HIS96 3.2 29.6 1.0
CB A:HIS119 3.6 26.3 1.0
OG1 A:THR199 3.8 40.4 1.0
C5 A:D3B302 3.8 61.8 1.0
NE2 A:HIS119 3.9 28.5 1.0
OE1 A:GLU106 3.9 37.8 1.0
ND1 A:HIS94 4.1 32.0 1.0
CD2 A:HIS119 4.1 27.0 1.0
O4 A:D3B302 4.1 58.2 1.0
CG A:HIS96 4.1 29.7 1.0
CG A:HIS94 4.2 32.1 1.0
ND1 A:HIS96 4.2 30.9 1.0
C6 A:D3B302 4.3 63.3 1.0
O A:HOH454 4.6 49.5 1.0
C4 A:D3B302 4.6 64.0 1.0
O A:HOH428 4.7 34.7 1.0
CH2 A:TRP209 4.9 29.9 1.0

Zinc binding site 2 out of 2 in 6faf

Go back to Zinc Binding Sites List in 6faf
Zinc binding site 2 out of 2 in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the 3- (2,5-Dimethylphenyl)-1-(2-Hydroxy-5-Sulfamoylphenyl)Urea Inhibitor


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 the 3- (2,5-Dimethylphenyl)-1-(2-Hydroxy-5-Sulfamoylphenyl)Urea Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn301

b:29.6
occ:1.00
 N5 B:D3B302 1.8 48.8 1.0
ND1 B:HIS119 2.0 25.2 1.0
NE2 B:HIS96 2.0 29.3 1.0
NE2 B:HIS94 2.1 27.3 1.0
CE1 B:HIS119 2.9 27.1 1.0
O3 B:D3B302 2.9 51.7 1.0
S2 B:D3B302 2.9 53.0 1.0
CD2 B:HIS96 3.0 29.1 1.0
CD2 B:HIS94 3.0 28.3 1.0
CE1 B:HIS96 3.1 30.3 1.0
CE1 B:HIS94 3.1 27.9 1.0
CG B:HIS119 3.1 25.6 1.0
CB B:HIS119 3.6 24.3 1.0
C5 B:D3B302 3.8 53.6 1.0
OG1 B:THR199 3.8 38.9 1.0
NE2 B:HIS119 4.0 26.4 1.0
O4 B:D3B302 4.1 50.9 1.0
OE1 B:GLU106 4.1 37.4 1.0
CG B:HIS96 4.1 29.8 1.0
ND1 B:HIS96 4.2 29.6 1.0
ND1 B:HIS94 4.2 29.4 1.0
CG B:HIS94 4.2 30.2 1.0
CD2 B:HIS119 4.2 25.6 1.0
C6 B:D3B302 4.2 57.5 1.0
O B:HOH468 4.4 33.0 1.0
O B:HOH469 4.5 32.7 1.0
C4 B:D3B302 4.7 56.7 1.0
CD B:GLU106 5.0 36.8 1.0

Reference:

M.Bozdag, F.Carta, M.Ceruso, M.Ferraroni, P.C.Mcdonald, S.Dedhar, C.T.Supuran. Discovery of 4-Hydroxy-3-(3-(Phenylureido)Benzenesulfonamides As Slc-0111 Analogues For the Treatment of Hypoxic Tumors Overexpressing Carbonic Anhydrase IX. J. Med. Chem. V. 61 6328 2018.
ISSN: ISSN 1520-4804
PubMed: 29962205
DOI: 10.1021/ACS.JMEDCHEM.8B00770
Page generated: Mon Oct 28 20:48:15 2024

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