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Bromine 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:

Zinc (Zn) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine 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 Bromine atom.
In total only one binding site of Bromine was 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:

Bromine binding site 1 out of 1 in 1xq0

Go back to Bromine Binding Sites List in 1xq0
Bromine binding site 1 out of 1 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 Bromine with other atoms in the Br 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:Br270

b:23.2
occ:1.00
 BR A:4TR270 0.0 23.2 1.0
C6 A:4TR270 1.9 26.7 1.0
C1 A:4TR270 2.9 27.1 1.0
C5 A:4TR270 2.9 27.9 1.0
O3 A:4TR270 3.1 21.5 1.0
CD2 A:LEU198 3.2 24.5 1.0
O2 A:4TR270 3.5 22.7 1.0
CD1 A:LEU141 3.7 19.8 1.0
CG1 A:VAL121 3.7 14.6 1.0
S1 A:4TR270 3.9 23.2 1.0
CG2 A:VAL121 4.0 12.6 1.0
CG2 A:VAL143 4.1 14.6 1.0
C4 A:4TR270 4.2 29.7 1.0
C2 A:4TR270 4.2 24.4 1.0
O1 A:4TR270 4.3 20.9 1.0
CG A:LEU198 4.4 21.1 1.0
CB A:VAL121 4.5 11.6 1.0
CD1 A:LEU198 4.7 24.5 1.0
C3 A:4TR270 4.7 27.9 1.0
CB A:LEU198 4.7 15.6 1.0
CZ A:PHE131 4.9 26.7 1.0
CG2 A:VAL207 4.9 14.7 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 Jul 10 17:30:20 2024

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