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Zinc in PDB 1i90: Carbonic Anhydrase II Complexed with Al-8520 2H-Thieno[3,2-E]-1,2- Thiazine-6-Sulfonamide, 4-Amino-3,4-Dihydro-2-(3-Methoxypropyl)-, 1, 1-Dioxide, (R)

Enzymatic activity of Carbonic Anhydrase II Complexed with Al-8520 2H-Thieno[3,2-E]-1,2- Thiazine-6-Sulfonamide, 4-Amino-3,4-Dihydro-2-(3-Methoxypropyl)-, 1, 1-Dioxide, (R)

All present enzymatic activity of Carbonic Anhydrase II Complexed with Al-8520 2H-Thieno[3,2-E]-1,2- Thiazine-6-Sulfonamide, 4-Amino-3,4-Dihydro-2-(3-Methoxypropyl)-, 1, 1-Dioxide, (R):
4.2.1.1;

Protein crystallography data

The structure of Carbonic Anhydrase II Complexed with Al-8520 2H-Thieno[3,2-E]-1,2- Thiazine-6-Sulfonamide, 4-Amino-3,4-Dihydro-2-(3-Methoxypropyl)-, 1, 1-Dioxide, (R), PDB code: 1i90 was solved by C.-Y.Kim, J.S.Chang, J.Liao, J.A.May, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.400, 42.000, 72.000, 90.00, 104.40, 90.00
R / Rfree (%) 15.8 / 23.4

Other elements in 1i90:

The structure of Carbonic Anhydrase II Complexed with Al-8520 2H-Thieno[3,2-E]-1,2- Thiazine-6-Sulfonamide, 4-Amino-3,4-Dihydro-2-(3-Methoxypropyl)-, 1, 1-Dioxide, (R) also contains other interesting chemical elements:

Mercury (Hg) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Carbonic Anhydrase II Complexed with Al-8520 2H-Thieno[3,2-E]-1,2- Thiazine-6-Sulfonamide, 4-Amino-3,4-Dihydro-2-(3-Methoxypropyl)-, 1, 1-Dioxide, (R) (pdb code 1i90). 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 Carbonic Anhydrase II Complexed with Al-8520 2H-Thieno[3,2-E]-1,2- Thiazine-6-Sulfonamide, 4-Amino-3,4-Dihydro-2-(3-Methoxypropyl)-, 1, 1-Dioxide, (R), PDB code: 1i90:

Zinc binding site 1 out of 1 in 1i90

Go back to Zinc Binding Sites List in 1i90
Zinc binding site 1 out of 1 in the Carbonic Anhydrase II Complexed with Al-8520 2H-Thieno[3,2-E]-1,2- Thiazine-6-Sulfonamide, 4-Amino-3,4-Dihydro-2-(3-Methoxypropyl)-, 1, 1-Dioxide, (R)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Carbonic Anhydrase II Complexed with Al-8520 2H-Thieno[3,2-E]-1,2- Thiazine-6-Sulfonamide, 4-Amino-3,4-Dihydro-2-(3-Methoxypropyl)-, 1, 1-Dioxide, (R) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn262

b:10.5
occ:1.00
 N19 A:INM555 1.8 13.6 1.0
ND1 A:HIS119 1.9 6.5 1.0
NE2 A:HIS96 1.9 2.0 1.0
NE2 A:HIS94 2.0 7.1 1.0
CE1 A:HIS119 2.8 5.9 1.0
CD2 A:HIS94 2.8 6.8 1.0
CE1 A:HIS96 2.9 3.8 1.0
CD2 A:HIS96 2.9 2.0 1.0
CG A:HIS119 3.1 4.9 1.0
S18 A:INM555 3.1 13.6 1.0
CE1 A:HIS94 3.1 8.1 1.0
O21 A:INM555 3.5 21.0 1.0
CB A:HIS119 3.6 3.6 1.0
OG1 A:THR199 3.8 9.1 1.0
OE1 A:GLU106 3.9 6.1 1.0
O20 A:INM555 3.9 14.5 1.0
NE2 A:HIS119 4.0 4.7 1.0
C17 A:INM555 4.0 20.2 1.0
CG A:HIS94 4.0 6.6 1.0
ND1 A:HIS96 4.1 5.3 1.0
CG A:HIS96 4.1 4.1 1.0
CD2 A:HIS119 4.1 3.5 1.0
ND1 A:HIS94 4.2 6.2 1.0
C13 A:INM555 4.6 17.0 1.0
CD A:GLU106 4.9 8.0 1.0

Reference:

C.Y.Kim, D.A.Whittington, J.S.Chang, J.Liao, J.A.May, D.W.Christianson. Structural Aspects of Isozyme Selectivity in the Binding of Inhibitors to Carbonic Anhydrases II and IV. J.Med.Chem. V. 45 888 2002.
ISSN: ISSN 0022-2623
PubMed: 11831900
DOI: 10.1021/JM010163D
Page generated: Sun Oct 13 02:57:54 2024

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