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Zinc in PDB 6c7w: Carbonic Anhydrase 2 in Complex with [(2R,3S,4R,5R)-5-(6-Amino-9H- Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Sulfamate Inhibitor

Enzymatic activity of Carbonic Anhydrase 2 in Complex with [(2R,3S,4R,5R)-5-(6-Amino-9H- Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Sulfamate Inhibitor

All present enzymatic activity of Carbonic Anhydrase 2 in Complex with [(2R,3S,4R,5R)-5-(6-Amino-9H- Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Sulfamate Inhibitor:
4.2.1.1;

Protein crystallography data

The structure of Carbonic Anhydrase 2 in Complex with [(2R,3S,4R,5R)-5-(6-Amino-9H- Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Sulfamate Inhibitor, PDB code: 6c7w was solved by T.S.Peat, P.Mujumdar, S.A.Poulsen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.60 / 1.28
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.238, 41.549, 72.237, 90.00, 104.49, 90.00
R / Rfree (%) 11.7 / 15.2

Other elements in 6c7w:

The structure of Carbonic Anhydrase 2 in Complex with [(2R,3S,4R,5R)-5-(6-Amino-9H- Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Sulfamate Inhibitor also contains other interesting chemical elements:

Sodium (Na) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Carbonic Anhydrase 2 in Complex with [(2R,3S,4R,5R)-5-(6-Amino-9H- Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Sulfamate Inhibitor (pdb code 6c7w). 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 Carbonic Anhydrase 2 in Complex with [(2R,3S,4R,5R)-5-(6-Amino-9H- Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Sulfamate Inhibitor, PDB code: 6c7w:

Zinc binding site 1 out of 1 in 6c7w

Go back to Zinc Binding Sites List in 6c7w
Zinc binding site 1 out of 1 in the Carbonic Anhydrase 2 in Complex with [(2R,3S,4R,5R)-5-(6-Amino-9H- Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Sulfamate Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Carbonic Anhydrase 2 in Complex with [(2R,3S,4R,5R)-5-(6-Amino-9H- Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Sulfamate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:5.5
occ:0.95
 N A:LMS302 1.9 5.9 1.0
NE2 A:HIS94 2.0 5.7 1.0
ND1 A:HIS119 2.0 5.5 1.0
NE2 A:HIS96 2.0 6.2 1.0
CE1 A:HIS119 2.9 5.0 1.0
CD2 A:HIS94 3.0 5.9 1.0
CD2 A:HIS96 3.0 5.7 1.0
CE1 A:HIS94 3.0 6.2 1.0
CE1 A:HIS96 3.0 6.7 1.0
S A:LMS302 3.1 6.3 1.0
O2P A:LMS302 3.1 6.7 1.0
CG A:HIS119 3.1 5.5 1.0
CB A:HIS119 3.6 5.5 1.0
OG1 A:THR199 4.0 5.8 1.0
OE1 A:GLU106 4.0 6.2 1.0
O1P A:LMS302 4.0 6.8 1.0
NE2 A:HIS119 4.1 5.6 1.0
CG A:HIS94 4.1 6.0 1.0
ND1 A:HIS94 4.1 7.0 1.0
ND1 A:HIS96 4.2 6.9 1.0
CG A:HIS96 4.2 5.9 1.0
O5' A:LMS302 4.2 7.0 1.0
CD2 A:HIS119 4.2 5.6 1.0
C5' A:LMS302 4.4 7.0 1.0
CD A:GLU106 5.0 6.1 1.0

Reference:

P.Mujumdar, S.Bua, C.T.Supuran, T.S.Peat, S.A.Poulsen. Synthesis, Structure and Bioactivity of Primary Sulfamate-Containing Natural Products. Bioorg. Med. Chem. Lett. V. 28 3009 2018.
ISSN: ESSN 1464-3405
PubMed: 29685656
DOI: 10.1016/J.BMCL.2018.04.038
Page generated: Mon Oct 28 18:34:03 2024

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