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Bromine in PDB 5g01: An Unusual Natural Product Primary Sulfonamide: Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structure of Psammaplin C

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

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

Protein crystallography data

The structure of An Unusual Natural Product Primary Sulfonamide: Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structure of Psammaplin C, PDB code: 5g01 was solved by P.Mujumdar, C.T.Supuran, T.S.Peat, S.A.Poulsen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 69.49 / 1.40
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.159, 41.494, 71.699, 90.00, 104.26, 90.00
R / Rfree (%) 12.8 / 16.5

Other elements in 5g01:

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

Zinc (Zn) 1 atom
Sodium (Na) 1 atom

Bromine Binding Sites:

The binding sites of Bromine atom in the An Unusual Natural Product Primary Sulfonamide: Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structure of Psammaplin C (pdb code 5g01). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the An Unusual Natural Product Primary Sulfonamide: Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structure of Psammaplin C, PDB code: 5g01:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 5g01

Go back to Bromine Binding Sites List in 5g01
Bromine binding site 1 out of 2 in the An Unusual Natural Product Primary Sulfonamide: Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structure of Psammaplin C


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of An Unusual Natural Product Primary Sulfonamide: Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structure of Psammaplin C within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1263

b:19.3
occ:0.75
BR A:OE21263 0.0 19.3 0.8
C14 A:OE21263 1.9 18.0 0.8
C13 A:OE21263 2.8 17.5 0.8
C16 A:OE21263 2.8 18.3 0.8
O17 A:OE21263 3.1 20.6 0.8
O A:HOH2172 3.4 38.2 1.0
CG A:PRO202 3.7 13.0 1.0
CD1 A:LEU198 3.8 13.5 1.0
CD A:PRO202 3.9 11.8 1.0
ND2 A:ASN204 4.0 14.7 1.0
OG A:SER135 4.0 14.4 1.0
C12 A:OE21263 4.1 17.8 0.8
CB A:SER135 4.1 13.6 1.0
C18 A:OE21263 4.1 15.5 0.8
C19 A:OE21263 4.6 18.7 0.8
CG A:ASN204 4.7 13.2 1.0
OD1 A:ASN204 5.0 15.7 1.0

Bromine binding site 2 out of 2 in 5g01

Go back to Bromine Binding Sites List in 5g01
Bromine binding site 2 out of 2 in the An Unusual Natural Product Primary Sulfonamide: Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structure of Psammaplin C


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of An Unusual Natural Product Primary Sulfonamide: Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structure of Psammaplin C within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1264

b:24.6
occ:0.60
BR A:OE21264 0.0 24.6 0.6
C14 A:OE21264 1.9 23.3 0.8
C13 A:OE21264 2.8 21.4 0.8
C16 A:OE21264 2.9 26.0 0.8
O17 A:OE21264 3.1 26.5 0.8
C4 A:OE21263 3.7 21.1 0.8
CE A:LYS67 4.0 27.8 1.0
C18 A:OE21263 4.1 15.5 0.8
C12 A:OE21264 4.2 16.9 0.8
C18 A:OE21264 4.2 24.1 0.8
N3 A:OE21263 4.2 20.6 0.8
O1 A:OE21263 4.2 16.9 0.8
C19 A:OE21263 4.2 18.7 0.8
C2 A:OE21263 4.4 17.2 0.8
CD A:LYS67 4.4 22.1 1.0
NZ A:LYS67 4.5 31.9 1.0
C19 A:OE21264 4.7 20.4 0.8
NE2 A:GLN92 4.9 12.4 1.0
C16 A:OE21263 5.0 18.3 0.8
O9 A:OE21263 5.0 17.7 0.8
C5 A:OE21263 5.0 19.1 0.8

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: Wed Jul 10 23:42:52 2024

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