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Chlorine in PDB 6l7l: Crystal Structure of Ribonucleotide Reductase R1 Subunit, RRM1 in Complex with 5-Chloro-2-(N-((1S,2R)-2-(2,3-Dihydro-1H-Inden-4-Yl)-1- (5-Oxo-4,5-Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)Sulfamoyl)Benzamide

Enzymatic activity of Crystal Structure of Ribonucleotide Reductase R1 Subunit, RRM1 in Complex with 5-Chloro-2-(N-((1S,2R)-2-(2,3-Dihydro-1H-Inden-4-Yl)-1- (5-Oxo-4,5-Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)Sulfamoyl)Benzamide

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

Protein crystallography data

The structure of Crystal Structure of Ribonucleotide Reductase R1 Subunit, RRM1 in Complex with 5-Chloro-2-(N-((1S,2R)-2-(2,3-Dihydro-1H-Inden-4-Yl)-1- (5-Oxo-4,5-Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)Sulfamoyl)Benzamide, PDB code: 6l7l 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) 76.49 / 2.17
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 70.900, 130.430, 76.610, 90.00, 93.15, 90.00
R / Rfree (%) 19.1 / 24.7

Other elements in 6l7l:

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

Magnesium (Mg) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Ribonucleotide Reductase R1 Subunit, RRM1 in Complex with 5-Chloro-2-(N-((1S,2R)-2-(2,3-Dihydro-1H-Inden-4-Yl)-1- (5-Oxo-4,5-Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)Sulfamoyl)Benzamide (pdb code 6l7l). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Ribonucleotide Reductase R1 Subunit, RRM1 in Complex with 5-Chloro-2-(N-((1S,2R)-2-(2,3-Dihydro-1H-Inden-4-Yl)-1- (5-Oxo-4,5-Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)Sulfamoyl)Benzamide, PDB code: 6l7l:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6l7l

Go back to Chlorine Binding Sites List in 6l7l
Chlorine binding site 1 out of 2 in the Crystal Structure of Ribonucleotide Reductase R1 Subunit, RRM1 in Complex with 5-Chloro-2-(N-((1S,2R)-2-(2,3-Dihydro-1H-Inden-4-Yl)-1- (5-Oxo-4,5-Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)Sulfamoyl)Benzamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Ribonucleotide Reductase R1 Subunit, RRM1 in Complex with 5-Chloro-2-(N-((1S,2R)-2-(2,3-Dihydro-1H-Inden-4-Yl)-1- (5-Oxo-4,5-Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)Sulfamoyl)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:54.9
occ:1.00
 CL A:E6O803 0.0 54.9 1.0
C26 A:E6O803 1.8 54.7 1.0
C27 A:E6O803 2.8 55.2 1.0
C25 A:E6O803 2.8 52.6 1.0
O A:GLU685 3.2 42.5 1.0
C A:GLU685 3.5 39.1 1.0
N A:SER687 3.8 33.0 1.0
C A:ILE686 4.0 34.0 1.0
N A:ILE686 4.0 37.1 1.0
C28 A:E6O803 4.1 55.4 1.0
C24 A:E6O803 4.1 50.4 1.0
CA A:GLU685 4.3 40.7 1.0
CA A:ILE686 4.3 35.1 1.0
CA A:SER687 4.3 33.9 1.0
O A:ILE686 4.5 36.5 1.0
C23 A:E6O803 4.6 52.7 1.0
CB A:SER687 4.7 31.4 1.0
O A:TRP684 4.8 51.0 1.0
OE2 A:GLU520 5.0 39.9 1.0

Chlorine binding site 2 out of 2 in 6l7l

Go back to Chlorine Binding Sites List in 6l7l
Chlorine binding site 2 out of 2 in the Crystal Structure of Ribonucleotide Reductase R1 Subunit, RRM1 in Complex with 5-Chloro-2-(N-((1S,2R)-2-(2,3-Dihydro-1H-Inden-4-Yl)-1- (5-Oxo-4,5-Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)Sulfamoyl)Benzamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Ribonucleotide Reductase R1 Subunit, RRM1 in Complex with 5-Chloro-2-(N-((1S,2R)-2-(2,3-Dihydro-1H-Inden-4-Yl)-1- (5-Oxo-4,5-Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)Sulfamoyl)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl803

b:58.8
occ:1.00
 CL E:E6O803 0.0 58.8 1.0
C26 E:E6O803 1.8 53.2 1.0
C27 E:E6O803 2.7 53.3 1.0
C25 E:E6O803 2.7 53.3 1.0
O E:GLU685 2.8 59.4 1.0
C E:GLU685 3.5 56.5 1.0
N E:SER687 3.7 39.8 1.0
C E:ILE686 3.7 42.9 1.0
C28 E:E6O803 4.0 55.0 1.0
N E:ILE686 4.0 51.5 1.0
O E:ILE686 4.0 45.6 1.0
C24 E:E6O803 4.0 51.8 1.0
CA E:SER687 4.1 37.5 1.0
CA E:ILE686 4.1 43.3 1.0
CA E:GLU685 4.4 55.2 1.0
C23 E:E6O803 4.5 55.9 1.0
CB E:SER687 4.7 36.5 1.0
OE2 E:GLU520 4.9 45.8 1.0
O E:TRP684 4.9 57.8 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: Sun Jul 28 02:43:02 2024

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