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Bromine in PDB 5iex: Crystal Structure of (R,S)-S-{4-[(5-Bromo-4-{[(2R,3R)-2-Hydroxy-1- Methylpropyl]Oxy}- Pyrimidin-2-Yl)Amino]Phenyl}-S- Cyclopropylsulfoximide Bound to CDK2

Enzymatic activity of Crystal Structure of (R,S)-S-{4-[(5-Bromo-4-{[(2R,3R)-2-Hydroxy-1- Methylpropyl]Oxy}- Pyrimidin-2-Yl)Amino]Phenyl}-S- Cyclopropylsulfoximide Bound to CDK2

All present enzymatic activity of Crystal Structure of (R,S)-S-{4-[(5-Bromo-4-{[(2R,3R)-2-Hydroxy-1- Methylpropyl]Oxy}- Pyrimidin-2-Yl)Amino]Phenyl}-S- Cyclopropylsulfoximide Bound to CDK2:
2.7.11.22;

Protein crystallography data

The structure of Crystal Structure of (R,S)-S-{4-[(5-Bromo-4-{[(2R,3R)-2-Hydroxy-1- Methylpropyl]Oxy}- Pyrimidin-2-Yl)Amino]Phenyl}-S- Cyclopropylsulfoximide Bound to CDK2, PDB code: 5iex was solved by P.Ayaz, D.Andres, D.A.Kwiatkowski, C.Kolbe, P.Lienau, G.Siemeister, U.Luecking, C.M.Stegmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.02 / 2.03
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 53.423, 71.938, 72.554, 90.00, 90.00, 90.00
R / Rfree (%) 20.3 / 25.4

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of (R,S)-S-{4-[(5-Bromo-4-{[(2R,3R)-2-Hydroxy-1- Methylpropyl]Oxy}- Pyrimidin-2-Yl)Amino]Phenyl}-S- Cyclopropylsulfoximide Bound to CDK2 (pdb code 5iex). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of (R,S)-S-{4-[(5-Bromo-4-{[(2R,3R)-2-Hydroxy-1- Methylpropyl]Oxy}- Pyrimidin-2-Yl)Amino]Phenyl}-S- Cyclopropylsulfoximide Bound to CDK2, PDB code: 5iex:

Bromine binding site 1 out of 1 in 5iex

Go back to Bromine Binding Sites List in 5iex
Bromine binding site 1 out of 1 in the Crystal Structure of (R,S)-S-{4-[(5-Bromo-4-{[(2R,3R)-2-Hydroxy-1- Methylpropyl]Oxy}- Pyrimidin-2-Yl)Amino]Phenyl}-S- Cyclopropylsulfoximide Bound to CDK2


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 (R,S)-S-{4-[(5-Bromo-4-{[(2R,3R)-2-Hydroxy-1- Methylpropyl]Oxy}- Pyrimidin-2-Yl)Amino]Phenyl}-S- Cyclopropylsulfoximide Bound to CDK2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1001

b:58.2
occ:1.00
 BR1 A:6AF1001 0.0 58.2 1.0
C2 A:6AF1001 1.9 32.4 1.0
C3 A:6AF1001 2.8 27.7 1.0
C7 A:6AF1001 2.9 28.6 1.0
O21 A:6AF1001 2.9 24.4 1.0
O A:HOH1169 3.0 40.3 1.0
O A:HOH1101 3.2 37.2 1.0
CB A:PHE80 3.6 26.5 1.0
CG A:PHE80 3.7 26.4 1.0
CD2 A:PHE80 3.9 28.3 1.0
CB A:ALA31 4.0 24.4 1.0
CG1 A:VAL64 4.0 25.9 1.0
N4 A:6AF1001 4.1 27.0 1.0
N6 A:6AF1001 4.1 27.1 1.0
C22 A:6AF1001 4.3 22.4 1.0
CD1 A:LEU134 4.3 24.8 1.0
CB A:ALA144 4.3 23.0 1.0
CD1 A:PHE80 4.4 26.6 1.0
O A:GLU81 4.4 23.9 1.0
C25 A:6AF1001 4.5 21.4 1.0
C5 A:6AF1001 4.5 26.3 1.0
CE2 A:PHE80 4.7 27.2 1.0
C23 A:6AF1001 4.8 21.5 1.0
CB A:VAL64 4.9 24.5 1.0
O24 A:6AF1001 5.0 27.3 1.0

Reference:

P.Ayaz, D.Andres, D.A.Kwiatkowski, C.C.Kolbe, P.Lienau, G.Siemeister, U.Lucking, C.M.Stegmann. Conformational Adaption May Explain the Slow Dissociation Kinetics of Roniciclib (Bay 1000394), A Type I Cdk Inhibitor with Kinetic Selectivity For CDK2 and CDK9. Acs Chem.Biol. V. 11 1710 2016.
ISSN: ESSN 1554-8937
PubMed: 27090615
DOI: 10.1021/ACSCHEMBIO.6B00074
Page generated: Thu Jul 11 00:03:52 2024

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