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Bromine in PDB 5a6h: Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structure of the Unusual Natural Product Primary Sulfonamide Psammaplin C

Enzymatic activity of Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structure of the Unusual Natural Product Primary Sulfonamide Psammaplin C

All present enzymatic activity of Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structure of the Unusual Natural Product Primary Sulfonamide Psammaplin C:
4.2.1.1;

Protein crystallography data

The structure of Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structure of the Unusual Natural Product Primary Sulfonamide Psammaplin C, PDB code: 5a6h was solved by P.Mujumdar, C.T.Supuran, T.S.Peat, S.Poulsen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 70.10 / 1.57
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.300, 41.385, 72.460, 90.00, 104.66, 90.00
R / Rfree (%) 14.5 / 19.3

Other elements in 5a6h:

The structure of Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structure of the Unusual Natural Product Primary Sulfonamide Psammaplin C also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Bromine Binding Sites:

The binding sites of Bromine atom in the Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structure of the Unusual Natural Product Primary Sulfonamide Psammaplin C (pdb code 5a6h). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structure of the Unusual Natural Product Primary Sulfonamide Psammaplin C, PDB code: 5a6h:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in 5a6h

Go back to Bromine Binding Sites List in 5a6h
Bromine binding site 1 out of 3 in the Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structure of the Unusual Natural Product Primary Sulfonamide Psammaplin C


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structure of the Unusual Natural Product Primary Sulfonamide Psammaplin C within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1264

b:28.7
occ:0.90
BR A:OE21264 0.0 28.7 0.9
C14 A:OE21264 1.8 26.0 0.9
C13 A:OE21264 2.7 22.8 0.9
C16 A:OE21264 2.8 25.5 0.9
O17 A:OE21264 3.0 29.9 0.9
CG A:PRO202 3.7 9.7 1.0
CG2 A:VAL135 3.7 12.1 1.0
CD1 A:LEU204 3.8 11.3 1.0
CD A:PRO202 3.9 8.9 1.0
C12 A:OE21264 4.0 21.8 0.9
C18 A:OE21264 4.0 25.8 0.9
CG1 A:VAL135 4.1 11.0 1.0
C11 A:OE21266 4.1 25.6 0.7
CB A:VAL135 4.2 10.2 1.0
O1 A:OE21266 4.2 36.3 0.7
CD1 A:LEU198 4.2 9.4 1.0
C19 A:OE21264 4.5 23.7 0.9
C12 A:OE21266 4.5 22.1 0.7
CE2 A:PHE131 4.7 13.3 1.0
C2 A:OE21266 4.8 37.4 0.7
C19 A:OE21266 4.9 21.3 0.7
CG A:LEU204 4.9 11.1 1.0
O21 A:OE21264 5.0 16.6 0.9

Bromine binding site 2 out of 3 in 5a6h

Go back to Bromine Binding Sites List in 5a6h
Bromine binding site 2 out of 3 in the Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structure of the Unusual Natural Product Primary Sulfonamide Psammaplin C


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structure of the Unusual Natural Product Primary Sulfonamide Psammaplin C within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1265

b:39.7
occ:0.70
BR A:OE21265 0.0 39.7 0.7
C14 A:OE21265 1.9 28.6 0.7
C13 A:OE21265 2.8 29.6 0.7
C16 A:OE21265 2.9 31.1 0.7
O17 A:OE21265 3.1 31.1 0.7
CB A:HIS4 3.6 27.3 1.0
O A:HIS4 3.7 25.2 1.0
CG A:HIS4 3.9 30.1 1.0
ND2 A:ASN11 3.9 20.0 1.0
CA A:HIS4 3.9 23.1 1.0
CD2 A:HIS4 4.1 32.5 1.0
C12 A:OE21265 4.1 26.1 0.7
C A:HIS4 4.1 21.9 1.0
C18 A:OE21265 4.2 31.8 0.7
C19 A:OE21265 4.6 25.2 0.7
ND1 A:HIS4 4.6 38.7 1.0
O A:HOH2006 4.9 39.5 1.0
NE2 A:HIS4 5.0 32.3 1.0
CG A:ASN11 5.0 18.2 1.0

Bromine binding site 3 out of 3 in 5a6h

Go back to Bromine Binding Sites List in 5a6h
Bromine binding site 3 out of 3 in the Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structure of the Unusual Natural Product Primary Sulfonamide Psammaplin C


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structure of the Unusual Natural Product Primary Sulfonamide Psammaplin C within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1266

b:17.1
occ:0.70
BR A:OE21266 0.0 17.1 0.7
C14 A:OE21266 1.8 17.3 0.7
C13 A:OE21266 2.7 18.1 0.7
C16 A:OE21266 2.7 21.1 0.7
O17 A:OE21266 2.9 20.5 0.7
CZ A:PHE20 3.4 12.3 1.0
CE1 A:PHE20 3.5 13.9 1.0
CB A:PRO201 3.8 9.8 1.0
CE1 A:HIS3 3.8 36.8 1.0
N A:PRO202 3.8 8.5 1.0
C A:PRO201 3.8 8.1 1.0
NE1 A:TRP5 3.9 14.6 1.0
O A:PRO201 3.9 9.0 1.0
ND1 A:HIS3 3.9 38.3 1.0
CD A:PRO202 3.9 8.9 1.0
NE2 A:HIS3 4.0 39.0 1.0
C12 A:OE21266 4.0 22.1 0.7
C18 A:OE21266 4.0 20.6 0.7
CD1 A:TRP5 4.1 14.7 1.0
CG A:HIS3 4.1 37.8 1.0
CD2 A:HIS3 4.2 38.4 1.0
CB A:PRO202 4.2 10.3 1.0
CA A:PRO202 4.2 9.2 1.0
CA A:PRO201 4.3 8.9 1.0
CE2 A:PHE20 4.4 11.1 1.0
C19 A:OE21266 4.5 21.3 0.7
CG A:PRO202 4.6 9.7 1.0
CD1 A:PHE20 4.6 13.0 1.0
O21 A:OE21264 4.8 16.6 0.9
N3 A:OE21266 4.9 43.0 0.7
CB A:HIS3 4.9 35.3 1.0
CE2 A:TRP5 4.9 13.6 1.0

Reference:

P.Mujumdar, K.Teruya, K.F.Tonissen, D.Vullo, C.T.Supuran, T.S.Peat, S.Poulsen. An Unusual Natural Product Primary Sulfonamide: Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structures of Psammaplin C. J.Med.Chem. V. 59 5462 2016.
ISSN: ISSN 0022-2623
PubMed: 27172398
DOI: 10.1021/ACS.JMEDCHEM.6B00443
Page generated: Sat Dec 12 02:24:39 2020

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