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Zinc in PDB 4bf1: Three Dimensional Structure of Human Carbonic Anhydrase II in Complex with 5-(1-Naphthalen-1-Yl-1,2,3-Triazol-4-Yl) Thiophene-2-Sulfonamide

Enzymatic activity of Three Dimensional Structure of Human Carbonic Anhydrase II in Complex with 5-(1-Naphthalen-1-Yl-1,2,3-Triazol-4-Yl) Thiophene-2-Sulfonamide

All present enzymatic activity of Three Dimensional Structure of Human Carbonic Anhydrase II in Complex with 5-(1-Naphthalen-1-Yl-1,2,3-Triazol-4-Yl) Thiophene-2-Sulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Three Dimensional Structure of Human Carbonic Anhydrase II in Complex with 5-(1-Naphthalen-1-Yl-1,2,3-Triazol-4-Yl) Thiophene-2-Sulfonamide, PDB code: 4bf1 was solved by K.Tars, J.Leitans, R.Zalubovskis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 16.33 / 1.35
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.320, 41.530, 72.210, 90.00, 104.28, 90.00
R / Rfree (%) 12.685 / 18.08

Other elements in 4bf1:

The structure of Three Dimensional Structure of Human Carbonic Anhydrase II in Complex with 5-(1-Naphthalen-1-Yl-1,2,3-Triazol-4-Yl) Thiophene-2-Sulfonamide also contains other interesting chemical elements:

Sodium (Na) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Three Dimensional Structure of Human Carbonic Anhydrase II in Complex with 5-(1-Naphthalen-1-Yl-1,2,3-Triazol-4-Yl) Thiophene-2-Sulfonamide (pdb code 4bf1). 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 Three Dimensional Structure of Human Carbonic Anhydrase II in Complex with 5-(1-Naphthalen-1-Yl-1,2,3-Triazol-4-Yl) Thiophene-2-Sulfonamide, PDB code: 4bf1:

Zinc binding site 1 out of 1 in 4bf1

Go back to Zinc Binding Sites List in 4bf1
Zinc binding site 1 out of 1 in the Three Dimensional Structure of Human Carbonic Anhydrase II in Complex with 5-(1-Naphthalen-1-Yl-1,2,3-Triazol-4-Yl) Thiophene-2-Sulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Three Dimensional Structure of Human Carbonic Anhydrase II in Complex with 5-(1-Naphthalen-1-Yl-1,2,3-Triazol-4-Yl) Thiophene-2-Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn270

b:6.5
occ:1.00
 N24 A:9FK271 1.9 6.0 1.0
NE2 A:HIS96 2.0 6.0 1.0
NE2 A:HIS94 2.1 6.1 1.0
ND1 A:HIS119 2.1 5.5 1.0
CE1 A:HIS119 2.9 5.2 1.0
CD2 A:HIS94 3.0 6.5 1.0
CD2 A:HIS96 3.0 6.1 1.0
O22 A:9FK271 3.0 6.8 1.0
S21 A:9FK271 3.1 6.8 1.0
CE1 A:HIS94 3.1 5.4 1.0
CE1 A:HIS96 3.1 7.1 1.0
CG A:HIS119 3.2 4.8 1.0
CB A:HIS119 3.6 4.3 1.0
O A:HOH2156 3.7 9.7 1.0
OG1 A:THR199 3.8 5.4 1.0
OE1 A:GLU106 3.9 6.4 1.0
O23 A:9FK271 4.1 6.7 1.0
NE2 A:HIS119 4.1 5.7 1.0
ND1 A:HIS94 4.1 4.8 1.0
CG A:HIS94 4.1 5.3 1.0
ND1 A:HIS96 4.2 6.4 1.0
CG A:HIS96 4.2 5.3 1.0
C19 A:9FK271 4.2 8.1 1.0
CD2 A:HIS119 4.2 5.2 1.0
O A:HOH2122 4.5 21.1 1.0
CD A:GLU106 4.9 5.4 1.0

Reference:

J.Leitans, A.Sprudza, M.Tanc, I.Vozny, R.Zalubovskis, K.Tars, C.T.Supuran. 5-Substituted-(1,2,3-Triazol-4-Yl)Thiophene-2-Sulfonamides Strongly Inhibit Human Carbonic Anhydrases I, II, IX and XII: Solution and X-Ray Crystallographic Studies. Bioorg.Med.Chem. V. 21 5130 2013.
ISSN: ISSN 0968-0896
PubMed: 23859774
DOI: 10.1016/J.BMC.2013.06.041
Page generated: Sat Oct 26 19:42:40 2024

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