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Chlorine in PDB 3d2k: Crystal Structure of Mouse Aurora A (ASN186->Gly, LYS240- >Arg, MET302->Leu) in Complex with [7-(2-{2-[3-(3-Chloro- Phenyl)-Ureido]-Thiazol-5-Yl}-Ethylamino)-Pyrazolo[4,3- D]Pyrimidin-1-Yl]-Acetic Acid

Enzymatic activity of Crystal Structure of Mouse Aurora A (ASN186->Gly, LYS240- >Arg, MET302->Leu) in Complex with [7-(2-{2-[3-(3-Chloro- Phenyl)-Ureido]-Thiazol-5-Yl}-Ethylamino)-Pyrazolo[4,3- D]Pyrimidin-1-Yl]-Acetic Acid

All present enzymatic activity of Crystal Structure of Mouse Aurora A (ASN186->Gly, LYS240- >Arg, MET302->Leu) in Complex with [7-(2-{2-[3-(3-Chloro- Phenyl)-Ureido]-Thiazol-5-Yl}-Ethylamino)-Pyrazolo[4,3- D]Pyrimidin-1-Yl]-Acetic Acid:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Mouse Aurora A (ASN186->Gly, LYS240- >Arg, MET302->Leu) in Complex with [7-(2-{2-[3-(3-Chloro- Phenyl)-Ureido]-Thiazol-5-Yl}-Ethylamino)-Pyrazolo[4,3- D]Pyrimidin-1-Yl]-Acetic Acid, PDB code: 3d2k was solved by R.A.Elling, J.D.Oslob, C.Yu, M.J.Romanowski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.50
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 83.310, 83.310, 77.586, 90.00, 90.00, 90.00
R / Rfree (%) 21.8 / 27.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Mouse Aurora A (ASN186->Gly, LYS240- >Arg, MET302->Leu) in Complex with [7-(2-{2-[3-(3-Chloro- Phenyl)-Ureido]-Thiazol-5-Yl}-Ethylamino)-Pyrazolo[4,3- D]Pyrimidin-1-Yl]-Acetic Acid (pdb code 3d2k). 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 Mouse Aurora A (ASN186->Gly, LYS240- >Arg, MET302->Leu) in Complex with [7-(2-{2-[3-(3-Chloro- Phenyl)-Ureido]-Thiazol-5-Yl}-Ethylamino)-Pyrazolo[4,3- D]Pyrimidin-1-Yl]-Acetic Acid, PDB code: 3d2k:

Chlorine binding site 1 out of 1 in 3d2k

Go back to Chlorine Binding Sites List in 3d2k
Chlorine binding site 1 out of 1 in the Crystal Structure of Mouse Aurora A (ASN186->Gly, LYS240- >Arg, MET302->Leu) in Complex with [7-(2-{2-[3-(3-Chloro- Phenyl)-Ureido]-Thiazol-5-Yl}-Ethylamino)-Pyrazolo[4,3- D]Pyrimidin-1-Yl]-Acetic 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 Mouse Aurora A (ASN186->Gly, LYS240- >Arg, MET302->Leu) in Complex with [7-(2-{2-[3-(3-Chloro- Phenyl)-Ureido]-Thiazol-5-Yl}-Ethylamino)-Pyrazolo[4,3- D]Pyrimidin-1-Yl]-Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:47.9
occ:1.00
 CL25 A:AK41 0.0 47.9 1.0
C23 A:AK41 1.8 47.7 1.0
C22 A:AK41 2.8 48.0 1.0
C24 A:AK41 2.8 45.6 1.0
O A:VAL187 3.5 58.3 1.0
N A:LEU191 3.6 54.7 1.0
CG2 A:VAL187 3.7 53.8 1.0
CB A:LEU191 3.8 54.9 1.0
CA A:LEU191 3.9 51.5 1.0
CB A:GLN190 3.9 57.6 1.0
CB A:VAL187 3.9 55.4 1.0
C21 A:AK41 4.1 48.7 1.0
C19 A:AK41 4.1 45.4 1.0
C A:GLN190 4.2 57.8 1.0
CD1 A:LEU191 4.3 56.6 1.0
C A:VAL187 4.3 57.5 1.0
CD2 A:LEU182 4.5 49.0 1.0
OE1 A:GLN190 4.6 61.5 1.0
C20 A:AK41 4.6 47.8 1.0
CG A:LEU191 4.6 56.2 1.0
CA A:GLN190 4.7 57.8 1.0
CA A:VAL187 4.8 57.2 1.0
O A:GLN190 4.9 58.9 1.0
CA A:GLY289 4.9 49.9 1.0

Reference:

J.D.Oslob, C.Yu, D.A.Allen, S.Baskaran, J.Maung, E.F.Michelotti, R.A.Elling, M.J.Romanowski. Discovery of Aurora-A-Selective Inhibitors To Be Published.
Page generated: Sat Jul 20 17:59:55 2024

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