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

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

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

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase I in Complex with the 1- (2-Hydroxy-5-Sulfamoylphenyl)-3-(2-Methoxyphenyl)Urea Inhibitor, PDB code: 6fag 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) 61.07 / 1.79
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.604, 70.819, 120.579, 90.00, 90.00, 90.00
R / Rfree (%) 21.7 / 26.6

Zinc Binding Sites:

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

Zinc binding site 1 out of 2 in 6fag

Go back to Zinc Binding Sites List in 6fag
Zinc binding site 1 out of 2 in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the 1- (2-Hydroxy-5-Sulfamoylphenyl)-3-(2-Methoxyphenyl)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 1- (2-Hydroxy-5-Sulfamoylphenyl)-3-(2-Methoxyphenyl)Urea Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:26.2
occ:1.00
 N22 A:EON303 1.9 32.7 1.0
ND1 A:HIS119 1.9 22.2 1.0
NE2 A:HIS94 2.1 23.1 1.0
NE2 A:HIS96 2.2 26.9 1.0
CE1 A:HIS119 2.7 22.6 1.0
CD2 A:HIS96 2.9 24.8 1.0
CD2 A:HIS94 3.0 24.7 1.0
S19 A:EON303 3.0 31.8 1.0
O20 A:EON303 3.1 31.1 1.0
CG A:HIS119 3.1 21.1 1.0
CE1 A:HIS94 3.2 26.8 1.0
CE1 A:HIS96 3.3 24.6 1.0
CB A:HIS119 3.6 21.9 1.0
NE2 A:HIS119 3.9 22.9 1.0
C14 A:EON303 3.9 34.5 1.0
OG1 A:THR199 4.0 25.7 1.0
OE1 A:GLU106 4.1 25.9 1.0
CD2 A:HIS119 4.1 25.1 1.0
CG A:HIS96 4.2 26.0 1.0
CG A:HIS94 4.2 25.0 1.0
O21 A:EON303 4.2 33.8 1.0
C13 A:EON303 4.2 35.8 1.0
ND1 A:HIS94 4.2 24.3 1.0
ND1 A:HIS96 4.3 23.7 1.0
O A:HOH456 4.6 31.6 1.0
O A:HOH438 4.7 30.9 1.0
C15 A:EON303 4.9 35.5 1.0
CH2 A:TRP209 5.0 25.5 1.0

Zinc binding site 2 out of 2 in 6fag

Go back to Zinc Binding Sites List in 6fag
Zinc binding site 2 out of 2 in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the 1- (2-Hydroxy-5-Sulfamoylphenyl)-3-(2-Methoxyphenyl)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 1- (2-Hydroxy-5-Sulfamoylphenyl)-3-(2-Methoxyphenyl)Urea Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn301

b:23.4
occ:1.00
 N22 B:EON303 1.8 31.1 1.0
ND1 B:HIS119 2.0 21.5 1.0
NE2 B:HIS96 2.0 22.6 1.0
NE2 B:HIS94 2.1 19.1 1.0
CE1 B:HIS119 2.8 19.3 1.0
CD2 B:HIS96 2.9 20.8 1.0
CD2 B:HIS94 3.0 20.7 1.0
CE1 B:HIS96 3.0 21.1 1.0
S19 B:EON303 3.0 30.1 1.0
O21 B:EON303 3.1 30.2 1.0
CG B:HIS119 3.1 18.4 1.0
CE1 B:HIS94 3.1 22.3 1.0
CB B:HIS119 3.6 19.2 1.0
C14 B:EON303 3.9 32.5 1.0
OG1 B:THR199 4.0 27.8 1.0
OE1 B:GLU106 4.0 29.1 1.0
NE2 B:HIS119 4.0 19.1 1.0
CG B:HIS96 4.1 22.4 1.0
ND1 B:HIS96 4.1 21.9 1.0
O20 B:EON303 4.1 31.7 1.0
CG B:HIS94 4.2 20.8 1.0
CD2 B:HIS119 4.2 20.0 1.0
C13 B:EON303 4.2 32.8 1.0
ND1 B:HIS94 4.2 20.6 1.0
O B:HOH457 4.5 29.9 1.0
O B:HOH438 4.6 30.2 1.0
C15 B:EON303 4.8 35.0 1.0
CD B:GLU106 5.0 28.9 1.0
CH2 B:TRP209 5.0 25.3 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 0022-2623
PubMed: 29962205
DOI: 10.1021/ACS.JMEDCHEM.8B00770
Page generated: Mon Oct 28 20:48:15 2024

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