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Zinc in PDB 3po6: Crystal Structure of Human Carbonic Anhydrase II with 6,7-Dimethoxy-1- Methyl-3,4-Dihydroisoquinoline-2(1H)-Sulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II with 6,7-Dimethoxy-1- Methyl-3,4-Dihydroisoquinoline-2(1H)-Sulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II with 6,7-Dimethoxy-1- Methyl-3,4-Dihydroisoquinoline-2(1H)-Sulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase II with 6,7-Dimethoxy-1- Methyl-3,4-Dihydroisoquinoline-2(1H)-Sulfonamide, PDB code: 3po6 was solved by P.Mader, J.Brynda, R.Gitto, S.Agnello, S.Ferro, L.De Luca, D.Vullo, C.T.Supuran, A.Chimirri, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.27 / 1.47
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.180, 41.210, 72.000, 90.00, 104.31, 90.00
R / Rfree (%) 14.3 / 17.5

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase II with 6,7-Dimethoxy-1- Methyl-3,4-Dihydroisoquinoline-2(1H)-Sulfonamide (pdb code 3po6). 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 II with 6,7-Dimethoxy-1- Methyl-3,4-Dihydroisoquinoline-2(1H)-Sulfonamide, PDB code: 3po6:

Zinc binding site 1 out of 1 in 3po6

Go back to Zinc Binding Sites List in 3po6
Zinc binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase II with 6,7-Dimethoxy-1- Methyl-3,4-Dihydroisoquinoline-2(1H)-Sulfonamide


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 II with 6,7-Dimethoxy-1- Methyl-3,4-Dihydroisoquinoline-2(1H)-Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1

b:8.5
occ:1.00
 NAD A:DT9262 1.9 7.3 0.8
NE2 A:HIS94 2.0 7.5 1.0
NE2 A:HIS96 2.0 8.2 1.0
ND1 A:HIS119 2.0 7.5 1.0
CE1 A:HIS119 2.9 6.5 1.0
CD2 A:HIS94 3.0 8.2 1.0
CE1 A:HIS94 3.0 7.5 1.0
CE1 A:HIS96 3.0 9.4 1.0
SAS A:DT9262 3.0 14.6 0.8
CD2 A:HIS96 3.1 8.4 1.0
CG A:HIS119 3.1 7.1 1.0
OAF A:DT9262 3.3 13.6 0.8
CB A:HIS119 3.6 6.7 1.0
NAR A:DT9262 3.6 11.9 0.8
OG1 A:THR199 3.8 8.1 1.0
OE1 A:GLU106 4.0 8.1 1.0
ND1 A:HIS94 4.1 8.1 1.0
NE2 A:HIS119 4.1 7.2 1.0
CG A:HIS94 4.1 8.5 1.0
ND1 A:HIS96 4.1 10.0 1.0
CAJ A:DT9262 4.2 16.7 0.8
CG A:HIS96 4.2 8.2 1.0
CD2 A:HIS119 4.2 8.3 1.0
OAE A:DT9262 4.2 9.7 0.8
CAI A:DT9262 4.6 18.8 0.8
CAQ A:DT9262 4.9 12.8 0.8
CD A:GLU106 4.9 9.2 1.0

Reference:

P.Mader, J.Brynda, R.Gitto, S.Agnello, P.Pachl, C.T.Supuran, A.Chimirri, P.Rezacova. Structural Basis For the Interaction Between Carbonic Anhydrase and 1,2,3,4-Tetrahydroisoquinolin-2-Ylsulfonamides. J.Med.Chem. V. 54 2522 2011.
ISSN: ISSN 0022-2623
PubMed: 21395315
DOI: 10.1021/JM2000213
Page generated: Sat Oct 26 11:38:07 2024

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