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Bromine in PDB 6l3r: Crystal Structure of Ribonucleotide Reductase R1 Subunit, RRM1 in Complex with 4-Bromo-N-((1S,2R)-2-(Naphthalen-1-Yl)-1-(5-Oxo-4,5- Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)Benzenesulfonamide

Enzymatic activity of Crystal Structure of Ribonucleotide Reductase R1 Subunit, RRM1 in Complex with 4-Bromo-N-((1S,2R)-2-(Naphthalen-1-Yl)-1-(5-Oxo-4,5- Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Ribonucleotide Reductase R1 Subunit, RRM1 in Complex with 4-Bromo-N-((1S,2R)-2-(Naphthalen-1-Yl)-1-(5-Oxo-4,5- Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)Benzenesulfonamide:
1.17.4.1;

Protein crystallography data

The structure of Crystal Structure of Ribonucleotide Reductase R1 Subunit, RRM1 in Complex with 4-Bromo-N-((1S,2R)-2-(Naphthalen-1-Yl)-1-(5-Oxo-4,5- Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)Benzenesulfonamide, PDB code: 6l3r was solved by S.Miyahara, K.T.Chong, T.Suzuki, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.92 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 106.860, 108.400, 130.100, 90.00, 90.00, 90.00
R / Rfree (%) 18.9 / 23.2

Other elements in 6l3r:

The structure of Crystal Structure of Ribonucleotide Reductase R1 Subunit, RRM1 in Complex with 4-Bromo-N-((1S,2R)-2-(Naphthalen-1-Yl)-1-(5-Oxo-4,5- Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)Benzenesulfonamide also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Ribonucleotide Reductase R1 Subunit, RRM1 in Complex with 4-Bromo-N-((1S,2R)-2-(Naphthalen-1-Yl)-1-(5-Oxo-4,5- Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)Benzenesulfonamide (pdb code 6l3r). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Ribonucleotide Reductase R1 Subunit, RRM1 in Complex with 4-Bromo-N-((1S,2R)-2-(Naphthalen-1-Yl)-1-(5-Oxo-4,5- Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)Benzenesulfonamide, PDB code: 6l3r:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 6l3r

Go back to Bromine Binding Sites List in 6l3r
Bromine binding site 1 out of 2 in the Crystal Structure of Ribonucleotide Reductase R1 Subunit, RRM1 in Complex with 4-Bromo-N-((1S,2R)-2-(Naphthalen-1-Yl)-1-(5-Oxo-4,5- Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Ribonucleotide Reductase R1 Subunit, RRM1 in Complex with 4-Bromo-N-((1S,2R)-2-(Naphthalen-1-Yl)-1-(5-Oxo-4,5- Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br803

b:92.7
occ:1.00
 BR3 A:E4X803 0.0 92.7 1.0
C25 A:E4X803 1.9 67.9 1.0
C24 A:E4X803 2.8 60.8 1.0
C26 A:E4X803 2.8 58.5 1.0
O A:GLU685 3.5 21.8 1.0
N A:SER687 3.6 19.6 1.0
C A:GLU685 3.7 21.1 1.0
C A:ILE686 3.7 17.5 1.0
CA A:SER687 4.0 20.3 1.0
N A:ILE686 4.0 20.4 1.0
C23 A:E4X803 4.0 57.6 1.0
C27 A:E4X803 4.1 55.6 1.0
O A:ILE686 4.1 19.6 1.0
CA A:ILE686 4.2 18.1 1.0
CB A:SER687 4.4 20.7 1.0
CA A:GLU685 4.5 21.2 1.0
C22 A:E4X803 4.6 59.8 1.0

Bromine binding site 2 out of 2 in 6l3r

Go back to Bromine Binding Sites List in 6l3r
Bromine binding site 2 out of 2 in the Crystal Structure of Ribonucleotide Reductase R1 Subunit, RRM1 in Complex with 4-Bromo-N-((1S,2R)-2-(Naphthalen-1-Yl)-1-(5-Oxo-4,5- Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Ribonucleotide Reductase R1 Subunit, RRM1 in Complex with 4-Bromo-N-((1S,2R)-2-(Naphthalen-1-Yl)-1-(5-Oxo-4,5- Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br802

b:0.7
occ:1.00
 BR3 E:E4X802 0.0 0.7 1.0
C25 E:E4X802 1.9 79.5 1.0
C26 E:E4X802 2.8 72.7 1.0
C24 E:E4X802 2.9 70.3 1.0
O E:GLU685 3.3 24.6 1.0
N E:SER687 3.6 17.8 1.0
C E:GLU685 3.7 25.4 1.0
C E:ILE686 3.7 18.7 1.0
O E:HOH906 3.8 39.9 1.0
N E:ILE686 4.1 22.5 1.0
C27 E:E4X802 4.1 69.3 1.0
C23 E:E4X802 4.1 67.6 1.0
CA E:SER687 4.2 19.4 1.0
CA E:ILE686 4.2 19.3 1.0
O E:ILE686 4.2 21.6 1.0
CA E:GLU685 4.5 23.9 1.0
C22 E:E4X802 4.6 66.9 1.0
CB E:SER687 4.7 17.3 1.0
O E:TRP684 5.0 26.5 1.0

Reference:

S.Miyahara, S.Hara, K.T.Chong, T.Suzuki, Y.Ogino, T.Hoshino, S.Tsukioka, W.Yano, M.Suzuki, Y.Otsu, T.Yonekura, S.Ito, M.Terasaka, T.Suzuki, A.Hashimoto. TAS1553, A Novel Small Molecule Ribonucleotide Reductase (Rnr) Subunit Interaction Inhibitor, Displays Remarkable Anti-Tumor Activity To Be Published.
Page generated: Thu Jul 11 02:14:56 2024

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