Chlorine in PDB 8cur: Crystal Structure of CDK2 in Complex with Cyclin A Inhibitor 6-[(E)-2- (4-Chlorophenyl)Ethenyl]-2-{[(2R)-3-(4-Hydroxyphenyl)-1-Methoxy-1- Oxopropan-2-Yl]Carbamoyl}Quinoline-4-Carboxylic Acid

Enzymatic activity of Crystal Structure of CDK2 in Complex with Cyclin A Inhibitor 6-[(E)-2- (4-Chlorophenyl)Ethenyl]-2-{[(2R)-3-(4-Hydroxyphenyl)-1-Methoxy-1- Oxopropan-2-Yl]Carbamoyl}Quinoline-4-Carboxylic Acid

All present enzymatic activity of Crystal Structure of CDK2 in Complex with Cyclin A Inhibitor 6-[(E)-2- (4-Chlorophenyl)Ethenyl]-2-{[(2R)-3-(4-Hydroxyphenyl)-1-Methoxy-1- Oxopropan-2-Yl]Carbamoyl}Quinoline-4-Carboxylic Acid:
2.7.11.22;

Protein crystallography data

The structure of Crystal Structure of CDK2 in Complex with Cyclin A Inhibitor 6-[(E)-2- (4-Chlorophenyl)Ethenyl]-2-{[(2R)-3-(4-Hydroxyphenyl)-1-Methoxy-1- Oxopropan-2-Yl]Carbamoyl}Quinoline-4-Carboxylic Acid, PDB code: 8cur was solved by S.M.Tripathi, C.S.Tambo, G.Kiss, S.M.Rubin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.78 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 53.807, 70.554, 72.22, 90, 90, 90
R / Rfree (%) 19.8 / 26.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of CDK2 in Complex with Cyclin A Inhibitor 6-[(E)-2- (4-Chlorophenyl)Ethenyl]-2-{[(2R)-3-(4-Hydroxyphenyl)-1-Methoxy-1- Oxopropan-2-Yl]Carbamoyl}Quinoline-4-Carboxylic Acid (pdb code 8cur). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of CDK2 in Complex with Cyclin A Inhibitor 6-[(E)-2- (4-Chlorophenyl)Ethenyl]-2-{[(2R)-3-(4-Hydroxyphenyl)-1-Methoxy-1- Oxopropan-2-Yl]Carbamoyl}Quinoline-4-Carboxylic Acid, PDB code: 8cur:

Chlorine binding site 1 out of 1 in 8cur

Go back to Chlorine Binding Sites List in 8cur
Chlorine binding site 1 out of 1 in the Crystal Structure of CDK2 in Complex with Cyclin A Inhibitor 6-[(E)-2- (4-Chlorophenyl)Ethenyl]-2-{[(2R)-3-(4-Hydroxyphenyl)-1-Methoxy-1- Oxopropan-2-Yl]Carbamoyl}Quinoline-4-Carboxylic Acid


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 CDK2 in Complex with Cyclin A Inhibitor 6-[(E)-2- (4-Chlorophenyl)Ethenyl]-2-{[(2R)-3-(4-Hydroxyphenyl)-1-Methoxy-1- Oxopropan-2-Yl]Carbamoyl}Quinoline-4-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:31.7
occ:1.00
 CL3 A:OW6301 0.0 31.7 1.0
C33 A:OW6301 1.8 26.9 1.0
C34 A:OW6301 2.7 28.3 1.0
C32 A:OW6301 2.7 26.0 1.0
H341 A:OW6301 2.8 34.0 1.0
H321 A:OW6301 2.9 31.3 1.0
CB A:LEU58 3.7 34.8 1.0
CD1 A:LEU58 3.9 30.1 1.0
CE2 A:PHE117 3.9 29.5 1.0
C31 A:OW6301 4.0 23.4 1.0
C35 A:OW6301 4.0 26.0 1.0
CA A:CYS118 4.1 24.4 1.0
CD2 A:PHE117 4.1 25.6 1.0
CB A:CYS118 4.1 29.9 1.0
CD2 A:LEU55 4.3 38.2 1.0
CG A:LEU58 4.4 30.5 1.0
C30 A:OW6301 4.5 24.1 1.0
CB A:VAL123 4.6 23.6 1.0
CD1 A:ILE63 4.6 27.0 1.0
O A:LEU58 4.6 37.5 1.0
CG2 A:VAL123 4.6 26.2 1.0
CG1 A:VAL123 4.8 22.9 1.0
N A:CYS118 4.8 28.2 1.0
H351 A:OW6301 4.8 31.3 1.0
CB A:HIS121 4.9 31.4 1.0
H311 A:OW6301 4.9 28.2 1.0
CD2 A:HIS121 4.9 31.3 1.0
CA A:LEU58 5.0 32.8 1.0

Reference:

C.S.Tambo, S.Tripathi, B.G.K.Perera, D.J.Maly, A.J.Bridges, G.Kiss, S.M.Rubin. Biolayer Interferometry Assay For Cyclin-Dependent Kinase-Cyclin Association Reveals Diverse Effects of CDK2 Inhibitors on Cyclin Binding Kinetics. Acs Chem.Biol. V. 18 431 2023.
ISSN: ESSN 1554-8937
PubMed: 36724382
DOI: 10.1021/ACSCHEMBIO.3C00015
Page generated: Tue Apr 11 13:20:56 2023

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