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 / R_free (%)*	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

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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

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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 Jul 28 02:54:12 2024

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