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Zinc in PDB 3m5e: Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-{[N- (6-Chloro-5-Formyl-2-Methylthiopyrimidin-4-Yl) Amino]Methyl}Benzenesulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-{[N- (6-Chloro-5-Formyl-2-Methylthiopyrimidin-4-Yl) Amino]Methyl}Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-{[N- (6-Chloro-5-Formyl-2-Methylthiopyrimidin-4-Yl) Amino]Methyl}Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-{[N- (6-Chloro-5-Formyl-2-Methylthiopyrimidin-4-Yl) Amino]Methyl}Benzenesulfonamide, PDB code: 3m5e was solved by S.Grazulis, E.Manakova, D.Golovenko, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.10 / 1.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.423, 41.486, 72.434, 90.00, 104.49, 90.00
R / Rfree (%) 16.4 / 20.2

Other elements in 3m5e:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-{[N- (6-Chloro-5-Formyl-2-Methylthiopyrimidin-4-Yl) Amino]Methyl}Benzenesulfonamide also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-{[N- (6-Chloro-5-Formyl-2-Methylthiopyrimidin-4-Yl) Amino]Methyl}Benzenesulfonamide (pdb code 3m5e). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-{[N- (6-Chloro-5-Formyl-2-Methylthiopyrimidin-4-Yl) Amino]Methyl}Benzenesulfonamide, PDB code: 3m5e:

Zinc binding site 1 out of 1 in 3m5e

Go back to Zinc Binding Sites List in 3m5e
Zinc binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-{[N- (6-Chloro-5-Formyl-2-Methylthiopyrimidin-4-Yl) Amino]Methyl}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 Isozyme II with 4-{[N- (6-Chloro-5-Formyl-2-Methylthiopyrimidin-4-Yl) Amino]Methyl}Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn262

b:4.8
occ:1.00
 N17 A:JDR264 2.0 4.6 1.0
NE2 A:HIS94 2.0 4.5 1.0
ND1 A:HIS119 2.1 3.9 1.0
NE2 A:HIS96 2.1 3.6 1.0
O16 A:JDR264 3.0 4.6 1.0
CD2 A:HIS94 3.0 3.9 1.0
CE1 A:HIS119 3.0 2.3 1.0
CD2 A:HIS96 3.0 4.5 1.0
S14 A:JDR264 3.1 5.7 1.0
CE1 A:HIS94 3.1 4.1 1.0
CE1 A:HIS96 3.1 5.3 1.0
CG A:HIS119 3.1 2.6 1.0
CB A:HIS119 3.5 2.4 1.0
O A:HOH370 3.8 10.6 1.0
OG1 A:THR199 3.9 3.6 1.0
OE1 A:GLU106 4.0 5.6 1.0
O15 A:JDR264 4.1 5.1 1.0
NE2 A:HIS119 4.1 3.3 1.0
CG A:HIS94 4.1 4.2 1.0
ND1 A:HIS94 4.2 4.4 1.0
ND1 A:HIS96 4.2 4.6 1.0
CG A:HIS96 4.2 4.8 1.0
CD2 A:HIS119 4.2 2.2 1.0
C11 A:JDR264 4.2 6.6 1.0
O A:HOH575 4.8 22.3 1.0
C12 A:JDR264 4.9 5.7 1.0
CD A:GLU106 4.9 6.2 1.0

Reference:

J.Sudzius, L.Baranauskiene, D.Golovenko, J.Matuliene, V.Michailoviene, J.Torresan, J.Jachno, R.Sukackaite, E.Manakova, S.Grazulis, S.Tumkevicius, D.Matulis. 4-[N-(Substituted 4-Pyrimidinyl)Amino]Benzenesulfonamides As Inhibitors of Carbonic Anhydrase Isozymes I, II, VII, and XIII Bioorg.Med.Chem. V. 18 7413 2010.
ISSN: ISSN 0968-0896
PubMed: 20889345
DOI: 10.1016/J.BMC.2010.09.011
Page generated: Sat Oct 26 09:09:05 2024

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