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Zinc in PDB 3s8x: Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-{[(4- Methyl-6-Oxo-1,6-Dihydro-2-Pyrimidinyl) Sulfanyl]Acetyl}Benzenesulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-{[(4- Methyl-6-Oxo-1,6-Dihydro-2-Pyrimidinyl) Sulfanyl]Acetyl}Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-{[(4- Methyl-6-Oxo-1,6-Dihydro-2-Pyrimidinyl) Sulfanyl]Acetyl}Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-{[(4- Methyl-6-Oxo-1,6-Dihydro-2-Pyrimidinyl) Sulfanyl]Acetyl}Benzenesulfonamide, PDB code: 3s8x was solved by S.Grazulis, E.Manakova, G.Tamulaitiene, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.84 / 1.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.208, 41.180, 71.918, 90.00, 104.29, 90.00
R / Rfree (%) 14.2 / 17.9

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-{[(4- Methyl-6-Oxo-1,6-Dihydro-2-Pyrimidinyl) Sulfanyl]Acetyl}Benzenesulfonamide (pdb code 3s8x). 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-{[(4- Methyl-6-Oxo-1,6-Dihydro-2-Pyrimidinyl) Sulfanyl]Acetyl}Benzenesulfonamide, PDB code: 3s8x:

Zinc binding site 1 out of 1 in 3s8x

Go back to Zinc Binding Sites List in 3s8x
Zinc binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-{[(4- Methyl-6-Oxo-1,6-Dihydro-2-Pyrimidinyl) Sulfanyl]Acetyl}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-{[(4- Methyl-6-Oxo-1,6-Dihydro-2-Pyrimidinyl) Sulfanyl]Acetyl}Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn262

b:8.1
occ:1.00
 N22 A:E59266 1.9 8.0 0.5
N22 A:E59266 1.9 7.3 0.5
NE2 A:HIS94 2.0 7.8 1.0
NE2 A:HIS96 2.0 9.4 1.0
ND1 A:HIS119 2.0 7.6 1.0
CE1 A:HIS119 2.9 7.3 1.0
CD2 A:HIS94 3.0 9.2 1.0
CD2 A:HIS96 3.0 8.6 1.0
CE1 A:HIS94 3.0 8.0 1.0
O20 A:E59266 3.0 7.4 0.5
CE1 A:HIS96 3.0 9.1 1.0
O20 A:E59266 3.1 7.8 0.5
S19 A:E59266 3.1 6.4 0.5
S19 A:E59266 3.1 9.3 0.5
CG A:HIS119 3.1 8.3 1.0
CB A:HIS119 3.5 7.4 1.0
O A:HOH390 3.7 22.5 1.0
OG1 A:THR199 3.9 7.8 1.0
OE1 A:GLU106 4.0 8.5 1.0
NE2 A:HIS119 4.1 8.2 1.0
ND1 A:HIS94 4.1 8.6 1.0
C16 A:E59266 4.1 9.5 0.5
C16 A:E59266 4.2 8.2 0.5
CG A:HIS94 4.2 8.5 1.0
ND1 A:HIS96 4.2 8.7 1.0
CG A:HIS96 4.2 8.2 1.0
O21 A:E59266 4.2 7.9 0.5
O21 A:E59266 4.2 10.0 0.5
CD2 A:HIS119 4.2 8.0 1.0
C17 A:E59266 4.7 11.3 0.5
C17 A:E59266 4.7 8.5 0.5
CD A:GLU106 4.9 8.7 1.0
C15 A:E59266 4.9 9.7 0.5
C15 A:E59266 5.0 7.4 0.5

Reference:

E.Capkauskaite, A.Zubriene, L.Baranauskiene, G.Tamulaitiene, E.Manakova, V.Kairys, S.Grazulis, S.Tumkevicius, D.Matulis. Design of [(2-Pyrimidinylthio)Acetyl]Benzenesulfonamides As Inhibitors of Human Carbonic Anhydrases. Eur.J.Med.Chem. V. 51 259 2012.
ISSN: ISSN 0223-5234
PubMed: 22440859
DOI: 10.1016/J.EJMECH.2012.02.050
Page generated: Sat Oct 26 15:36:24 2024

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