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Zinc in PDB 4q87: Crystal Structure of 1-Hydroxy-4-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II

Enzymatic activity of Crystal Structure of 1-Hydroxy-4-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II

All present enzymatic activity of Crystal Structure of 1-Hydroxy-4-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of 1-Hydroxy-4-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II, PDB code: 4q87 was solved by D.P.Martin, S.M.Cohen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.76 / 1.55
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.203, 41.597, 71.954, 90.00, 103.97, 90.00
R / Rfree (%) 16.9 / 20.6

Other elements in 4q87:

The structure of Crystal Structure of 1-Hydroxy-4-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II also contains other interesting chemical elements:

Fluorine (F) 3 atoms
Mercury (Hg) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of 1-Hydroxy-4-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II (pdb code 4q87). 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 1-Hydroxy-4-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II, PDB code: 4q87:

Zinc binding site 1 out of 1 in 4q87

Go back to Zinc Binding Sites List in 4q87
Zinc binding site 1 out of 1 in the Crystal Structure of 1-Hydroxy-4-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II


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 1-Hydroxy-4-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:4.0
occ:1.00
 NE2 A:HIS94 2.0 3.0 1.0
NE2 A:HIS96 2.1 2.0 1.0
ND1 A:HIS119 2.2 2.0 1.0
O2 A:4FH303 2.3 5.7 1.0
S1 A:4FH303 2.4 5.5 1.0
N1 A:4FH303 2.9 4.0 1.0
C1 A:4FH303 3.0 3.5 1.0
CD2 A:HIS96 3.0 2.2 1.0
CD2 A:HIS94 3.0 2.0 1.0
CE1 A:HIS119 3.0 2.7 1.0
CE1 A:HIS94 3.0 2.0 1.0
CE1 A:HIS96 3.1 2.0 1.0
CG A:HIS119 3.2 2.0 1.0
OG1 A:THR199 3.6 3.5 1.0
CB A:HIS119 3.6 2.4 1.0
OE1 A:GLU106 4.1 3.2 1.0
ND1 A:HIS94 4.2 3.8 1.0
O A:HOH401 4.2 6.1 1.0
CG A:HIS94 4.2 2.0 1.0
ND1 A:HIS96 4.2 2.8 1.0
CG A:HIS96 4.2 2.0 1.0
C5 A:4FH303 4.2 4.3 1.0
NE2 A:HIS119 4.2 2.0 1.0
CD2 A:HIS119 4.3 2.4 1.0
C2 A:4FH303 4.4 3.5 1.0
CB A:THR199 4.9 2.5 1.0

Reference:

D.P.Martin, P.G.Blachly, J.A.Mccammon, S.M.Cohen. Exploring the Influence of the Protein Environment on Metal-Binding Pharmacophores. J.Med.Chem. V. 57 7126 2014.
ISSN: ISSN 0022-2623
PubMed: 25116076
DOI: 10.1021/JM500984B
Page generated: Sun Oct 27 06:20:43 2024

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