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Zinc in PDB 5nee: Crystal Structure of Human Carbonic Anhydrase II in Complex with the Inhibitor 5-[2-(Morpholine-4-Carbonyl)1,3-Oxazol-5-Yl)]Thiophene-2- Sulfonammide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with the Inhibitor 5-[2-(Morpholine-4-Carbonyl)1,3-Oxazol-5-Yl)]Thiophene-2- Sulfonammide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with the Inhibitor 5-[2-(Morpholine-4-Carbonyl)1,3-Oxazol-5-Yl)]Thiophene-2- Sulfonammide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase II in Complex with the Inhibitor 5-[2-(Morpholine-4-Carbonyl)1,3-Oxazol-5-Yl)]Thiophene-2- Sulfonammide, PDB code: 5nee was solved by M.Ferraroni, C.T.Supuran, M.Krasavin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 1.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.323, 41.240, 71.836, 90.00, 104.28, 90.00
R / Rfree (%) 18.4 / 22.2

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase II in Complex with the Inhibitor 5-[2-(Morpholine-4-Carbonyl)1,3-Oxazol-5-Yl)]Thiophene-2- Sulfonammide (pdb code 5nee). 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 in Complex with the Inhibitor 5-[2-(Morpholine-4-Carbonyl)1,3-Oxazol-5-Yl)]Thiophene-2- Sulfonammide, PDB code: 5nee:

Zinc binding site 1 out of 1 in 5nee

Go back to Zinc Binding Sites List in 5nee
Zinc binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase II in Complex with the Inhibitor 5-[2-(Morpholine-4-Carbonyl)1,3-Oxazol-5-Yl)]Thiophene-2- Sulfonammide


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 in Complex with the Inhibitor 5-[2-(Morpholine-4-Carbonyl)1,3-Oxazol-5-Yl)]Thiophene-2- Sulfonammide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:6.2
occ:1.00
 N24 A:8V5302 1.9 7.0 1.0
NE2 A:HIS94 2.0 5.1 1.0
NE2 A:HIS96 2.0 5.9 1.0
ND1 A:HIS119 2.1 5.9 1.0
CD2 A:HIS94 2.9 5.3 1.0
CE1 A:HIS96 3.0 6.0 1.0
CE1 A:HIS119 3.0 5.9 1.0
CE1 A:HIS94 3.0 5.3 1.0
CD2 A:HIS96 3.0 6.0 1.0
O22 A:8V5302 3.0 7.3 1.0
S1 A:8V5302 3.1 7.1 1.0
CG A:HIS119 3.1 6.0 1.0
CB A:HIS119 3.5 5.7 1.0
OG1 A:THR199 3.9 6.2 1.0
OE1 A:GLU106 3.9 6.3 1.0
ND1 A:HIS94 4.1 5.3 1.0
CG A:HIS94 4.1 5.4 1.0
ND1 A:HIS96 4.1 5.9 1.0
O23 A:8V5302 4.1 6.8 1.0
NE2 A:HIS119 4.1 6.1 1.0
CG A:HIS96 4.1 5.9 1.0
C1 A:8V5302 4.2 7.4 1.0
CD2 A:HIS119 4.2 5.9 1.0
C3 A:GOL303 4.6 13.6 1.0
CD A:GLU106 4.9 6.4 1.0
C5 A:8V5302 4.9 7.6 1.0

Reference:

M.Ferraroni, L.Lucarini, E.Masini, M.Korsakov, A.Scozzafava, C.T.Supuran, M.Krasavin. 1,3-Oxazole-Based Selective Picomolar Inhibitors of Cytosolic Human Carbonic Anhydrase II Alleviate Ocular Hypertension in Rabbits: Potency Is Supported By X-Ray Crystallography of Two Leads. Bioorg. Med. Chem. V. 25 4560 2017.
ISSN: ESSN 1464-3391
PubMed: 28728897
DOI: 10.1016/J.BMC.2017.06.054
Page generated: Sun Oct 27 22:47:45 2024

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