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Zinc in PDB 3oys: Human Carbonic Anhydrase II Complexed with 2-{[4-Amino-3-(3- Hydroxyprop-1-Yn-1-Yl)-1H-Pyrazolo[3,4-D]Pyrimidin-1-Yl]Methyl}-5- Methyl-3-(2-Methylphenyl)Quinazolin-4(3H)-One

Enzymatic activity of Human Carbonic Anhydrase II Complexed with 2-{[4-Amino-3-(3- Hydroxyprop-1-Yn-1-Yl)-1H-Pyrazolo[3,4-D]Pyrimidin-1-Yl]Methyl}-5- Methyl-3-(2-Methylphenyl)Quinazolin-4(3H)-One

All present enzymatic activity of Human Carbonic Anhydrase II Complexed with 2-{[4-Amino-3-(3- Hydroxyprop-1-Yn-1-Yl)-1H-Pyrazolo[3,4-D]Pyrimidin-1-Yl]Methyl}-5- Methyl-3-(2-Methylphenyl)Quinazolin-4(3H)-One:
4.2.1.1;

Protein crystallography data

The structure of Human Carbonic Anhydrase II Complexed with 2-{[4-Amino-3-(3- Hydroxyprop-1-Yn-1-Yl)-1H-Pyrazolo[3,4-D]Pyrimidin-1-Yl]Methyl}-5- Methyl-3-(2-Methylphenyl)Quinazolin-4(3H)-One, PDB code: 3oys was solved by M.Aggarwal, R.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 23.90 / 1.54
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.404, 41.402, 72.053, 90.00, 104.14, 90.00
R / Rfree (%) 15.7 / 17.5

Zinc Binding Sites:

The binding sites of Zinc atom in the Human Carbonic Anhydrase II Complexed with 2-{[4-Amino-3-(3- Hydroxyprop-1-Yn-1-Yl)-1H-Pyrazolo[3,4-D]Pyrimidin-1-Yl]Methyl}-5- Methyl-3-(2-Methylphenyl)Quinazolin-4(3H)-One (pdb code 3oys). 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 Human Carbonic Anhydrase II Complexed with 2-{[4-Amino-3-(3- Hydroxyprop-1-Yn-1-Yl)-1H-Pyrazolo[3,4-D]Pyrimidin-1-Yl]Methyl}-5- Methyl-3-(2-Methylphenyl)Quinazolin-4(3H)-One, PDB code: 3oys:

Zinc binding site 1 out of 1 in 3oys

Go back to Zinc Binding Sites List in 3oys
Zinc binding site 1 out of 1 in the Human Carbonic Anhydrase II Complexed with 2-{[4-Amino-3-(3- Hydroxyprop-1-Yn-1-Yl)-1H-Pyrazolo[3,4-D]Pyrimidin-1-Yl]Methyl}-5- Methyl-3-(2-Methylphenyl)Quinazolin-4(3H)-One


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human Carbonic Anhydrase II Complexed with 2-{[4-Amino-3-(3- Hydroxyprop-1-Yn-1-Yl)-1H-Pyrazolo[3,4-D]Pyrimidin-1-Yl]Methyl}-5- Methyl-3-(2-Methylphenyl)Quinazolin-4(3H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn262

b:9.8
occ:1.00
 NAA A:OYS263 2.0 8.9 1.0
NE2 A:HIS94 2.0 8.7 1.0
ND1 A:HIS119 2.0 8.1 1.0
NE2 A:HIS96 2.1 8.4 1.0
CE1 A:HIS119 2.9 8.0 1.0
CD2 A:HIS94 3.0 9.8 1.0
CE1 A:HIS94 3.0 8.1 1.0
CD2 A:HIS96 3.0 8.5 1.0
SAT A:OYS263 3.0 9.3 1.0
CE1 A:HIS96 3.1 9.6 1.0
OAC A:OYS263 3.1 9.2 1.0
CG A:HIS119 3.1 8.0 1.0
CB A:HIS119 3.6 7.1 1.0
OG1 A:THR199 3.9 8.7 1.0
OE1 A:GLU106 4.0 10.3 1.0
NE2 A:HIS119 4.1 8.6 1.0
ND1 A:HIS94 4.1 8.5 1.0
CG A:HIS94 4.1 8.6 1.0
OAD A:OYS263 4.2 8.7 1.0
CAS A:OYS263 4.2 7.9 1.0
ND1 A:HIS96 4.2 8.9 1.0
CG A:HIS96 4.2 8.7 1.0
CD2 A:HIS119 4.2 8.1 1.0
C3 A:GOL401 4.4 10.9 1.0
CAL A:OYS263 4.8 9.3 1.0
CD A:GLU106 4.9 13.0 1.0
CAM A:OYS263 4.9 11.3 1.0

Reference:

N.Hen, M.Bialer, B.Yagen, A.Maresca, M.Aggarwal, A.H.Robbins, R.Mckenna, A.Scozzafava, C.T.Supuran. Anticonvulsant 4-Aminobenzenesulfonamide Derivatives with Branched-Alkylamide Moieties: X-Ray Crystallography and Inhibition Studies of Human Carbonic Anhydrase Isoforms I, II, VII, and Xiv. J.Med.Chem. V. 54 3977 2011.
ISSN: ISSN 0022-2623
PubMed: 21506569
DOI: 10.1021/JM200209N
Page generated: Sat Oct 26 11:13:40 2024

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