Chlorine in PDB 6lkm: Crystal Structure of Ribonucleotide Reductase R1 Subunit, RRM1 in Complex with 5-Chloro-N-((1S,2R)-2-(6-Fluoro-2,3-Dimethylphenyl)-1- (5-Oxo-4,5-Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)-4-Methyl-3,4-Dihydro- 2H-Benzo[B][1,4]Oxazine-8-Sulfonamide

Enzymatic activity of Crystal Structure of Ribonucleotide Reductase R1 Subunit, RRM1 in Complex with 5-Chloro-N-((1S,2R)-2-(6-Fluoro-2,3-Dimethylphenyl)-1- (5-Oxo-4,5-Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)-4-Methyl-3,4-Dihydro- 2H-Benzo[B][1,4]Oxazine-8-Sulfonamide

All present enzymatic activity of Crystal Structure of Ribonucleotide Reductase R1 Subunit, RRM1 in Complex with 5-Chloro-N-((1S,2R)-2-(6-Fluoro-2,3-Dimethylphenyl)-1- (5-Oxo-4,5-Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)-4-Methyl-3,4-Dihydro- 2H-Benzo[B][1,4]Oxazine-8-Sulfonamide:
1.17.4.1;

Protein crystallography data

The structure of Crystal Structure of Ribonucleotide Reductase R1 Subunit, RRM1 in Complex with 5-Chloro-N-((1S,2R)-2-(6-Fluoro-2,3-Dimethylphenyl)-1- (5-Oxo-4,5-Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)-4-Methyl-3,4-Dihydro- 2H-Benzo[B][1,4]Oxazine-8-Sulfonamide, PDB code: 6lkm 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) 110.62 / 2.55
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 227.830, 66.920, 110.000, 90.00, 103.82, 90.00
R / Rfree (%) 21 / 27.7

Other elements in 6lkm:

The structure of Crystal Structure of Ribonucleotide Reductase R1 Subunit, RRM1 in Complex with 5-Chloro-N-((1S,2R)-2-(6-Fluoro-2,3-Dimethylphenyl)-1- (5-Oxo-4,5-Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)-4-Methyl-3,4-Dihydro- 2H-Benzo[B][1,4]Oxazine-8-Sulfonamide also contains other interesting chemical elements:

Fluorine (F) 2 atoms
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-N-((1S,2R)-2-(6-Fluoro-2,3-Dimethylphenyl)-1- (5-Oxo-4,5-Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)-4-Methyl-3,4-Dihydro- 2H-Benzo[B][1,4]Oxazine-8-Sulfonamide (pdb code 6lkm). 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-N-((1S,2R)-2-(6-Fluoro-2,3-Dimethylphenyl)-1- (5-Oxo-4,5-Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)-4-Methyl-3,4-Dihydro- 2H-Benzo[B][1,4]Oxazine-8-Sulfonamide, PDB code: 6lkm:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6lkm

Go back to Chlorine Binding Sites List in 6lkm
Chlorine binding site 1 out of 2 in the Crystal Structure of Ribonucleotide Reductase R1 Subunit, RRM1 in Complex with 5-Chloro-N-((1S,2R)-2-(6-Fluoro-2,3-Dimethylphenyl)-1- (5-Oxo-4,5-Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)-4-Methyl-3,4-Dihydro- 2H-Benzo[B][1,4]Oxazine-8-Sulfonamide


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-N-((1S,2R)-2-(6-Fluoro-2,3-Dimethylphenyl)-1- (5-Oxo-4,5-Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)-4-Methyl-3,4-Dihydro- 2H-Benzo[B][1,4]Oxazine-8-Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:0.3
occ:1.00
 CL1 A:EJ6803 0.0 0.3 1.0
C26 A:EJ6803 1.8 0.8 1.0
C25 A:EJ6803 2.7 97.6 1.0
C27 A:EJ6803 2.9 91.3 1.0
C34 A:EJ6803 3.3 83.0 1.0
N32 A:EJ6803 3.3 88.1 1.0
C24 A:EJ6803 4.1 90.9 1.0
C28 A:EJ6803 4.2 87.5 1.0
C31 A:EJ6803 4.6 92.3 1.0
C23 A:EJ6803 4.7 81.3 1.0

Chlorine binding site 2 out of 2 in 6lkm

Go back to Chlorine Binding Sites List in 6lkm
Chlorine binding site 2 out of 2 in the Crystal Structure of Ribonucleotide Reductase R1 Subunit, RRM1 in Complex with 5-Chloro-N-((1S,2R)-2-(6-Fluoro-2,3-Dimethylphenyl)-1- (5-Oxo-4,5-Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)-4-Methyl-3,4-Dihydro- 2H-Benzo[B][1,4]Oxazine-8-Sulfonamide


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-N-((1S,2R)-2-(6-Fluoro-2,3-Dimethylphenyl)-1- (5-Oxo-4,5-Dihydro-1,3,4-Oxadiazol-2-Yl)Propyl)-4-Methyl-3,4-Dihydro- 2H-Benzo[B][1,4]Oxazine-8-Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:88.7
occ:1.00
 CL1 B:EJ6803 0.0 88.7 1.0
C26 B:EJ6803 1.8 65.4 1.0
C25 B:EJ6803 2.7 62.9 1.0
C27 B:EJ6803 2.9 65.3 1.0
C34 B:EJ6803 3.2 67.1 1.0
N32 B:EJ6803 3.3 67.3 1.0
C24 B:EJ6803 4.0 66.5 1.0
C28 B:EJ6803 4.2 63.0 1.0
O19 B:EJ6803 4.4 49.4 1.0
C23 B:EJ6803 4.6 64.9 1.0
C31 B:EJ6803 4.7 70.6 1.0
C16 B:EJ6803 4.7 51.2 1.0
N17 B:EJ6803 5.0 48.9 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 Jan 24 10:41:11 2021

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