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Zinc in PDB 3vbd: Complex of Human Carbonic Anhydrase II with 4-(6-Methoxy-3,4- Dihydroisoquinolin-1-Yl)Benzenesulfonamide

Enzymatic activity of Complex of Human Carbonic Anhydrase II with 4-(6-Methoxy-3,4- Dihydroisoquinolin-1-Yl)Benzenesulfonamide

All present enzymatic activity of Complex of Human Carbonic Anhydrase II with 4-(6-Methoxy-3,4- Dihydroisoquinolin-1-Yl)Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Complex of Human Carbonic Anhydrase II with 4-(6-Methoxy-3,4- Dihydroisoquinolin-1-Yl)Benzenesulfonamide, PDB code: 3vbd was solved by P.Mader, J.Brynda, P.Rezacova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.05
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.010, 41.180, 71.760, 90.00, 104.33, 90.00
R / Rfree (%) 13.4 / 16

Other elements in 3vbd:

The structure of Complex of Human Carbonic Anhydrase II with 4-(6-Methoxy-3,4- Dihydroisoquinolin-1-Yl)Benzenesulfonamide also contains other interesting chemical elements:

Mercury (Hg) 3 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Complex of Human Carbonic Anhydrase II with 4-(6-Methoxy-3,4- Dihydroisoquinolin-1-Yl)Benzenesulfonamide (pdb code 3vbd). 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 Complex of Human Carbonic Anhydrase II with 4-(6-Methoxy-3,4- Dihydroisoquinolin-1-Yl)Benzenesulfonamide, PDB code: 3vbd:

Zinc binding site 1 out of 1 in 3vbd

Go back to Zinc Binding Sites List in 3vbd
Zinc binding site 1 out of 1 in the Complex of Human Carbonic Anhydrase II with 4-(6-Methoxy-3,4- Dihydroisoquinolin-1-Yl)Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Complex of Human Carbonic Anhydrase II with 4-(6-Methoxy-3,4- Dihydroisoquinolin-1-Yl)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn2001

b:6.5
occ:1.00
 NAC A:0FZ2002 1.9 9.5 0.8
NE2 A:HIS1094 2.0 6.8 1.0
ND1 A:HIS1119 2.0 5.3 1.0
NE2 A:HIS1096 2.0 6.3 1.0
CE1 A:HIS1119 2.9 5.8 1.0
SAY A:0FZ2002 2.9 10.7 0.8
CD2 A:HIS1096 3.0 6.4 1.0
CD2 A:HIS1094 3.0 6.9 1.0
CE1 A:HIS1094 3.0 6.5 1.0
OAF A:0FZ2002 3.0 10.6 0.8
CE1 A:HIS1096 3.1 7.2 1.0
CG A:HIS1119 3.1 5.2 1.0
CB A:HIS1119 3.5 5.8 1.0
O A:HOH6350 3.7 7.3 0.2
OG1 A:THR1199 3.8 7.3 1.0
OE1 A:GLU1106 4.0 6.7 1.0
O A:HOH6146 4.1 33.3 1.0
NE2 A:HIS1119 4.1 5.7 1.0
OAE A:0FZ2002 4.1 10.3 0.8
CAV A:0FZ2002 4.1 14.1 0.8
ND1 A:HIS1094 4.1 7.0 1.0
CG A:HIS1094 4.1 7.1 1.0
ND1 A:HIS1096 4.2 7.4 1.0
CG A:HIS1096 4.2 6.5 1.0
CD2 A:HIS1119 4.2 5.8 1.0
O A:HOH6338 4.3 15.8 0.5
CAJ A:0FZ2002 4.8 20.7 0.8
CAK A:0FZ2002 4.9 19.4 0.8
CD A:GLU1106 4.9 6.4 1.0

Reference:

R.Gitto, F.M.Damiano, P.Mader, L.De Luca, S.Ferro, C.T.Supuran, D.Vullo, J.Brynda, P.Rezacova, A.Chimirri. Synthesis, Structure-Activity Relationship Studies, and X-Ray Crystallographic Analysis of Arylsulfonamides As Potent Carbonic Anhydrase Inhibitors. J.Med.Chem. V. 55 3891 2012.
ISSN: ISSN 0022-2623
PubMed: 22443141
DOI: 10.1021/JM300112W
Page generated: Sat Oct 26 17:39:54 2024

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