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Zinc in PDB 1xq0: Structure of Human Carbonic Anhydrase II with 4-[(3-Bromo-4- O-Sulfamoylbenzyl)(4-Cyanophenyl)Amino]-4H-[1,2,4]-Triazole

Enzymatic activity of Structure of Human Carbonic Anhydrase II with 4-[(3-Bromo-4- O-Sulfamoylbenzyl)(4-Cyanophenyl)Amino]-4H-[1,2,4]-Triazole

All present enzymatic activity of Structure of Human Carbonic Anhydrase II with 4-[(3-Bromo-4- O-Sulfamoylbenzyl)(4-Cyanophenyl)Amino]-4H-[1,2,4]-Triazole:
4.2.1.1;

Protein crystallography data

The structure of Structure of Human Carbonic Anhydrase II with 4-[(3-Bromo-4- O-Sulfamoylbenzyl)(4-Cyanophenyl)Amino]-4H-[1,2,4]-Triazole, PDB code: 1xq0 was solved by M.D.Lloyd, N.Thiyagarajan, Y.T.Ho, L.W.L.Woo, O.B.Sutcliffe, A.Purohit, M.J.Reed, K.R.Acharya, B.V.L.Potter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.27 / 1.76
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 42.551, 72.656, 75.103, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 20.9

Other elements in 1xq0:

The structure of Structure of Human Carbonic Anhydrase II with 4-[(3-Bromo-4- O-Sulfamoylbenzyl)(4-Cyanophenyl)Amino]-4H-[1,2,4]-Triazole also contains other interesting chemical elements:

Bromine (Br) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Human Carbonic Anhydrase II with 4-[(3-Bromo-4- O-Sulfamoylbenzyl)(4-Cyanophenyl)Amino]-4H-[1,2,4]-Triazole (pdb code 1xq0). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Structure of Human Carbonic Anhydrase II with 4-[(3-Bromo-4- O-Sulfamoylbenzyl)(4-Cyanophenyl)Amino]-4H-[1,2,4]-Triazole, PDB code: 1xq0:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 1xq0

Go back to Zinc Binding Sites List in 1xq0
Zinc binding site 1 out of 2 in the Structure of Human Carbonic Anhydrase II with 4-[(3-Bromo-4- O-Sulfamoylbenzyl)(4-Cyanophenyl)Amino]-4H-[1,2,4]-Triazole


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of Human Carbonic Anhydrase II with 4-[(3-Bromo-4- O-Sulfamoylbenzyl)(4-Cyanophenyl)Amino]-4H-[1,2,4]-Triazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn262

b:13.7
occ:1.00
 NE2 A:HIS94 2.0 13.1 1.0
ND1 A:HIS119 2.1 11.4 1.0
NE2 A:HIS96 2.1 8.1 1.0
N1 A:4TR270 2.1 19.5 1.0
CE1 A:HIS119 2.9 11.2 1.0
O2 A:4TR270 3.0 22.7 1.0
CD2 A:HIS94 3.0 11.1 1.0
CD2 A:HIS96 3.0 10.6 1.0
CE1 A:HIS94 3.0 11.5 1.0
S1 A:4TR270 3.1 23.2 1.0
CE1 A:HIS96 3.2 10.5 1.0
CG A:HIS119 3.2 10.9 1.0
CB A:HIS119 3.6 10.0 1.0
OG1 A:THR199 3.9 13.7 1.0
O1 A:4TR270 4.0 20.9 1.0
OE1 A:GLU106 4.0 13.9 1.0
NE2 A:HIS119 4.1 10.9 1.0
ND1 A:HIS94 4.1 13.5 1.0
CG A:HIS94 4.1 10.5 1.0
CG A:HIS96 4.2 9.8 1.0
CD2 A:HIS119 4.2 9.9 1.0
ND1 A:HIS96 4.2 11.6 1.0
O A:HOH375 4.3 29.0 1.0
O3 A:4TR270 4.3 21.5 1.0
C2 A:4TR270 4.6 24.4 1.0
C1 A:4TR270 4.6 27.1 1.0

Zinc binding site 2 out of 2 in 1xq0

Go back to Zinc Binding Sites List in 1xq0
Zinc binding site 2 out of 2 in the Structure of Human Carbonic Anhydrase II with 4-[(3-Bromo-4- O-Sulfamoylbenzyl)(4-Cyanophenyl)Amino]-4H-[1,2,4]-Triazole


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Structure of Human Carbonic Anhydrase II with 4-[(3-Bromo-4- O-Sulfamoylbenzyl)(4-Cyanophenyl)Amino]-4H-[1,2,4]-Triazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn263

b:28.8
occ:1.00
 ND1 A:HIS36 2.2 29.1 1.0
O A:HOH442 2.3 41.8 1.0
CE1 A:HIS36 3.1 29.4 1.0
CG A:HIS36 3.3 28.8 1.0
CB A:HIS36 3.6 27.1 1.0
CA A:HIS36 4.1 26.3 1.0
NE2 A:HIS36 4.3 29.5 1.0
CD2 A:HIS36 4.3 30.1 1.0
O A:HIS36 4.6 27.7 1.0
C A:HIS36 4.9 27.4 1.0
O A:HOH381 4.9 38.5 1.0

Reference:

M.D.Lloyd, N.Thiyagarajan, Y.T.Ho, L.W.L.Woo, O.B.Sutcliffe, A.Purohit, M.J.Reed, K.R.Acharya, B.V.L.Potter. First Crystal Structures of Human Carbonic Anhydrase II in Complex with Dual Aromatase-Steroid Sulfatase Inhibitors(,) Biochemistry V. 44 6858 2005.
ISSN: ISSN 0006-2960
PubMed: 15865431
DOI: 10.1021/BI047692E
Page generated: Wed Oct 16 20:34:20 2024

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