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Zinc in PDB 5n0e: Crystal Structure of Human Carbonic Anhydrase II in Complex with (S)- 4-(6,7-Dihydroxy-1-Phenyl-3,4-Tetrahydroisoquinoline-1H-2-Carbonyl) Benzenesulfonamide.

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with (S)- 4-(6,7-Dihydroxy-1-Phenyl-3,4-Tetrahydroisoquinoline-1H-2-Carbonyl) Benzenesulfonamide.

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with (S)- 4-(6,7-Dihydroxy-1-Phenyl-3,4-Tetrahydroisoquinoline-1H-2-Carbonyl) Benzenesulfonamide.:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase II in Complex with (S)- 4-(6,7-Dihydroxy-1-Phenyl-3,4-Tetrahydroisoquinoline-1H-2-Carbonyl) Benzenesulfonamide., PDB code: 5n0e was solved by A.Di Fiore, G.De Simone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.60 / 1.75
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.310, 41.400, 71.960, 90.00, 104.38, 90.00
R / Rfree (%) 16.6 / 19.8

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase II in Complex with (S)- 4-(6,7-Dihydroxy-1-Phenyl-3,4-Tetrahydroisoquinoline-1H-2-Carbonyl) Benzenesulfonamide. (pdb code 5n0e). 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 (S)- 4-(6,7-Dihydroxy-1-Phenyl-3,4-Tetrahydroisoquinoline-1H-2-Carbonyl) Benzenesulfonamide., PDB code: 5n0e:

Zinc binding site 1 out of 1 in 5n0e

Go back to Zinc Binding Sites List in 5n0e
Zinc binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase II in Complex with (S)- 4-(6,7-Dihydroxy-1-Phenyl-3,4-Tetrahydroisoquinoline-1H-2-Carbonyl) Benzenesulfonamide.


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 (S)- 4-(6,7-Dihydroxy-1-Phenyl-3,4-Tetrahydroisoquinoline-1H-2-Carbonyl) Benzenesulfonamide. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:6.5
occ:1.00
 N2 A:8F3302 2.0 5.5 1.0
NE2 A:HIS94 2.0 3.8 1.0
ND1 A:HIS119 2.1 3.5 1.0
NE2 A:HIS96 2.1 5.4 1.0
CD2 A:HIS94 2.9 3.1 1.0
CE1 A:HIS119 3.0 3.0 1.0
CD2 A:HIS96 3.0 5.5 1.0
O1 A:8F3302 3.0 2.7 1.0
CE1 A:HIS94 3.1 4.6 1.0
S1 A:8F3302 3.1 5.1 1.0
CE1 A:HIS96 3.1 4.6 1.0
CG A:HIS119 3.1 2.9 1.0
CB A:HIS119 3.5 2.3 1.0
OE1 A:GLU106 3.8 4.8 1.0
OG1 A:THR199 3.9 2.9 1.0
C10 A:8F3302 4.1 7.0 1.0
CG A:HIS94 4.1 2.7 1.0
ND1 A:HIS94 4.1 2.6 1.0
NE2 A:HIS119 4.1 2.2 1.0
CG A:HIS96 4.2 4.7 1.0
O2 A:8F3302 4.2 5.0 1.0
ND1 A:HIS96 4.2 5.3 1.0
CD2 A:HIS119 4.2 2.3 1.0
C11 A:8F3302 4.2 9.8 1.0
O A:HOH611 4.3 18.6 1.0
CD A:GLU106 4.8 5.4 1.0
CA A:HIS119 5.0 4.3 1.0
CH2 A:TRP209 5.0 4.5 1.0

Reference:

E.Bruno, M.R.Buemi, A.Di Fiore, L.De Luca, S.Ferro, A.Angeli, R.Cirilli, D.Sadutto, V.Alterio, S.M.Monti, C.T.Supuran, G.De Simone, R.Gitto. Probing Molecular Interactions Between Human Carbonic Anhydrases (Hcas) and A Novel Class of Benzenesulfonamides. J. Med. Chem. V. 60 4316 2017.
ISSN: ISSN 1520-4804
PubMed: 28453941
DOI: 10.1021/ACS.JMEDCHEM.7B00264
Page generated: Sun Oct 27 22:26:09 2024

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