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Zinc in PDB 4rn4: Human Carbonic Anhydrases II in Complex with A Acetazolamide Derivative Comprising One Hydrophobic and One Hydrophilic Tail Moiety

Enzymatic activity of Human Carbonic Anhydrases II in Complex with A Acetazolamide Derivative Comprising One Hydrophobic and One Hydrophilic Tail Moiety

All present enzymatic activity of Human Carbonic Anhydrases II in Complex with A Acetazolamide Derivative Comprising One Hydrophobic and One Hydrophilic Tail Moiety:
4.2.1.1;

Protein crystallography data

The structure of Human Carbonic Anhydrases II in Complex with A Acetazolamide Derivative Comprising One Hydrophobic and One Hydrophilic Tail Moiety, PDB code: 4rn4 was solved by B.Ren, R.Tanpure, T.S.Peat, L.F.Bornaghi, D.Vullo, C.T.Supuran, S.Poulsen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 18.84 / 1.53
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.324, 41.504, 71.879, 90.00, 104.45, 90.00
R / Rfree (%) 16.9 / 19.9

Zinc Binding Sites:

The binding sites of Zinc atom in the Human Carbonic Anhydrases II in Complex with A Acetazolamide Derivative Comprising One Hydrophobic and One Hydrophilic Tail Moiety (pdb code 4rn4). 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 Anhydrases II in Complex with A Acetazolamide Derivative Comprising One Hydrophobic and One Hydrophilic Tail Moiety, PDB code: 4rn4:

Zinc binding site 1 out of 1 in 4rn4

Go back to Zinc Binding Sites List in 4rn4
Zinc binding site 1 out of 1 in the Human Carbonic Anhydrases II in Complex with A Acetazolamide Derivative Comprising One Hydrophobic and One Hydrophilic Tail Moiety


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human Carbonic Anhydrases II in Complex with A Acetazolamide Derivative Comprising One Hydrophobic and One Hydrophilic Tail Moiety within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:8.4
occ:1.00
 NE2 A:HIS94 2.0 6.1 1.0
N38 A:3T7303 2.0 6.9 0.9
NE2 A:HIS96 2.0 6.9 1.0
ND1 A:HIS119 2.1 7.6 1.0
CD2 A:HIS94 2.9 8.9 1.0
CE1 A:HIS119 3.0 6.5 1.0
CD2 A:HIS96 3.0 7.0 1.0
CE1 A:HIS96 3.0 7.1 1.0
CE1 A:HIS94 3.0 5.7 1.0
S02 A:3T7303 3.0 9.1 0.9
O39 A:3T7303 3.1 8.4 0.9
CG A:HIS119 3.2 6.6 1.0
CB A:HIS119 3.6 4.9 1.0
OG1 A:THR198 3.9 8.2 1.0
OE1 A:GLU106 4.0 8.8 1.0
CG A:HIS94 4.0 8.0 1.0
ND1 A:HIS94 4.1 7.2 1.0
C03 A:3T7303 4.1 11.4 0.9
NE2 A:HIS119 4.1 6.1 1.0
ND1 A:HIS96 4.1 7.4 1.0
O01 A:3T7303 4.1 9.0 0.9
CG A:HIS96 4.1 10.1 1.0
CD2 A:HIS119 4.2 5.3 1.0
C3 A:GOL304 4.5 15.1 1.0
N04 A:3T7303 4.8 11.3 0.9
CD A:GLU106 4.9 10.2 1.0

Reference:

R.P.Tanpure, B.Ren, T.S.Peat, L.F.Bornaghi, D.Vullo, C.T.Supuran, S.A.Poulsen. Carbonic Anhydrase Inhibitors with Dual Tail Moieties to Match the Hydrophobic and Hydrophilic Halves of the Carbonic Anhydrase Active Site. J.Med.Chem. 2015.
ISSN: ISSN 0022-2623
PubMed: 25581127
DOI: 10.1021/JM501798G
Page generated: Sun Oct 27 07:18:26 2024

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