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Zinc in PDB 6f3b: Crystal Structure of Human Carbonic Anhydrase I in Complex with the 1- (2-Hydroxy-5-Sulfamoylphenyl)-3-[(4-Methylphenyl)Methyl]Urea Inhibitor

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase I in Complex with the 1- (2-Hydroxy-5-Sulfamoylphenyl)-3-[(4-Methylphenyl)Methyl]Urea Inhibitor

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase I in Complex with the 1- (2-Hydroxy-5-Sulfamoylphenyl)-3-[(4-Methylphenyl)Methyl]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-[(4-Methylphenyl)Methyl]Urea Inhibitor, PDB code: 6f3b was solved by M.Ferraroni, C.T.Supuran, D.Chiapponi, M.Bozdag, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 61.37 / 1.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.375, 71.229, 120.871, 90.00, 90.00, 90.00
R / Rfree (%) 20.9 / 24.6

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-[(4-Methylphenyl)Methyl]Urea Inhibitor (pdb code 6f3b). 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-[(4-Methylphenyl)Methyl]Urea Inhibitor, PDB code: 6f3b:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 6f3b

Go back to Zinc Binding Sites List in 6f3b
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-[(4-Methylphenyl)Methyl]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-[(4-Methylphenyl)Methyl]Urea Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:15.4
occ:1.00
 N23 A:CJK302 1.9 19.5 1.0
NE2 A:HIS94 2.0 15.1 1.0
ND1 A:HIS119 2.0 14.8 1.0
NE2 A:HIS96 2.1 15.4 1.0
CE1 A:HIS119 2.9 14.4 1.0
CD2 A:HIS94 3.0 14.4 1.0
CD2 A:HIS96 3.0 15.6 1.0
CE1 A:HIS94 3.0 15.7 1.0
O21 A:CJK302 3.0 19.9 1.0
S20 A:CJK302 3.1 20.7 1.0
CG A:HIS119 3.1 13.8 1.0
CE1 A:HIS96 3.2 15.7 1.0
CB A:HIS119 3.6 13.5 1.0
OG1 A:THR199 4.0 16.6 1.0
O22 A:CJK302 4.0 19.3 1.0
NE2 A:HIS119 4.1 13.1 1.0
OE1 A:GLU106 4.1 17.7 1.0
ND1 A:HIS94 4.1 16.0 1.0
CG A:HIS94 4.1 14.9 1.0
CG A:HIS96 4.2 14.2 1.0
CD2 A:HIS119 4.2 13.2 1.0
ND1 A:HIS96 4.2 15.6 1.0
C15 A:CJK302 4.3 21.1 1.0
O A:HOH531 4.5 28.3 1.0
O A:HOH450 4.6 18.9 1.0
C14 A:CJK302 5.0 23.5 1.0

Zinc binding site 2 out of 2 in 6f3b

Go back to Zinc Binding Sites List in 6f3b
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-[(4-Methylphenyl)Methyl]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-[(4-Methylphenyl)Methyl]Urea Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn301

b:14.6
occ:1.00
 N23 B:CJK302 2.0 19.1 1.0
NE2 B:HIS94 2.0 14.6 1.0
ND1 B:HIS119 2.0 15.0 1.0
NE2 B:HIS96 2.1 13.4 1.0
CE1 B:HIS119 2.9 14.5 1.0
CD2 B:HIS94 3.0 14.2 1.0
CD2 B:HIS96 3.0 14.3 1.0
O21 B:CJK302 3.0 19.4 1.0
CE1 B:HIS94 3.1 15.0 1.0
S20 B:CJK302 3.1 19.1 1.0
CE1 B:HIS96 3.1 13.8 1.0
CG B:HIS119 3.2 14.1 1.0
CB B:HIS119 3.6 14.1 1.0
OG1 B:THR199 4.0 15.6 1.0
NE2 B:HIS119 4.1 14.3 1.0
O22 B:CJK302 4.1 20.6 1.0
OE1 B:GLU106 4.1 17.1 1.0
CG B:HIS94 4.1 14.3 1.0
ND1 B:HIS94 4.1 14.7 1.0
CG B:HIS96 4.2 13.6 1.0
ND1 B:HIS96 4.2 14.4 1.0
CD2 B:HIS119 4.2 13.1 1.0
C15 B:CJK302 4.3 22.3 1.0
O B:HOH475 4.5 22.1 1.0
O B:HOH496 4.5 16.4 1.0
C14 B:CJK302 4.9 24.8 1.0
CH2 B:TRP209 5.0 16.4 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 20:37:19 2024

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