Atomistry » Zinc » PDB 6ezu-6f8w » 6f3b
Atomistry »
  Zinc »
    PDB 6ezu-6f8w »
      6f3b »

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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy