Chlorine in PDB 3d15: Crystal Structure of Mouse Aurora A (ASN186->Gly, LYS240->Arg, MET302- >Leu) in Complex with 1-(3-Chloro-Phenyl)-3-{5-[2-(Thieno[3,2- D]Pyrimidin-4-Ylamino)- Ethyl]-Thiazol-2-Yl}-Urea [Sns-314]

Enzymatic activity of Crystal Structure of Mouse Aurora A (ASN186->Gly, LYS240->Arg, MET302- >Leu) in Complex with 1-(3-Chloro-Phenyl)-3-{5-[2-(Thieno[3,2- D]Pyrimidin-4-Ylamino)- Ethyl]-Thiazol-2-Yl}-Urea [Sns-314]

All present enzymatic activity of Crystal Structure of Mouse Aurora A (ASN186->Gly, LYS240->Arg, MET302- >Leu) in Complex with 1-(3-Chloro-Phenyl)-3-{5-[2-(Thieno[3,2- D]Pyrimidin-4-Ylamino)- Ethyl]-Thiazol-2-Yl}-Urea [Sns-314]:
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 1-(3-Chloro-Phenyl)-3-{5-[2-(Thieno[3,2- D]Pyrimidin-4-Ylamino)- Ethyl]-Thiazol-2-Yl}-Urea [Sns-314], PDB code: 3d15 was solved by R.A.Elling, M.Bui, D.A.Allen, J.D.Oslob, M.J.Romanowski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	20.00 / 2.30
*Space group*	P 6₁ 2 2
*Cell size a, b, c (Å), α, β, γ (°)*	82.353, 82.353, 171.999, 90.00, 90.00, 120.00
*R / R_free (%)*	23.4 / 28.7

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 1-(3-Chloro-Phenyl)-3-{5-[2-(Thieno[3,2- D]Pyrimidin-4-Ylamino)- Ethyl]-Thiazol-2-Yl}-Urea [Sns-314] (pdb code 3d15). 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 1-(3-Chloro-Phenyl)-3-{5-[2-(Thieno[3,2- D]Pyrimidin-4-Ylamino)- Ethyl]-Thiazol-2-Yl}-Urea [Sns-314], PDB code: 3d15:

Chlorine binding site 1 out of 1 in 3d15

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Chlorine Binding Sites List in 3d15

Chlorine binding site 1 out of 1 in the Crystal Structure of Mouse Aurora A (ASN186->Gly, LYS240->Arg, MET302- >Leu) in Complex with 1-(3-Chloro-Phenyl)-3-{5-[2-(Thieno[3,2- D]Pyrimidin-4-Ylamino)- Ethyl]-Thiazol-2-Yl}-Urea [Sns-314]

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 1-(3-Chloro-Phenyl)-3-{5-[2-(Thieno[3,2- D]Pyrimidin-4-Ylamino)- Ethyl]-Thiazol-2-Yl}-Urea [Sns-314] within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl1 b:55.3 occ:1.00	CL28	A:AK21	0.0	55.3	1.0
	C24	A:AK21	1.8	55.4	1.0
	C23	A:AK21	2.7	53.2	1.0
	C25	A:AK21	2.8	55.5	1.0
	N	A:LEU191	3.5	53.8	1.0
	O	A:VAL187	3.5	65.2	1.0
	CB	A:LEU191	3.7	49.7	1.0
	CA	A:LEU191	3.8	52.6	1.0
	CB	A:VAL187	3.9	68.8	1.0
	CB	A:GLN190	3.9	61.6	1.0
	C	A:GLN190	4.0	56.5	1.0
	C22	A:AK21	4.0	51.3	1.0
	C26	A:AK21	4.1	56.3	1.0
	CG2	A:VAL187	4.1	67.3	1.0
	C	A:VAL187	4.3	68.9	1.0
	CA	A:GLN190	4.5	60.0	1.0
	C27	A:AK21	4.5	53.4	1.0
	O	A:GLN190	4.6	57.1	1.0
	O	A:GLY289	4.6	57.1	1.0
	CD1	A:LEU191	4.6	49.7	1.0
	CA	A:GLY289	4.6	51.1	1.0
	NE2	A:GLN190	4.6	70.7	1.0
	CG	A:LEU191	4.7	51.4	1.0
	CA	A:VAL187	4.7	69.5	1.0
	CD2	A:LEU182	4.8	65.6	1.0
	CG1	A:VAL187	4.8	67.7	1.0
	C	A:GLY289	5.0	54.1	1.0

Reference:

J.D.Oslob, M.J.Romanowski, D.A.Allen, S.Baskaran, M.Bui, R.A.Elling, W.M.Flanagan, A.D.Fung, E.J.Hanan, S.Harris, S.A.Heumann, U.Hoch, J.W.Jacobs, J.Lam, C.E.Lawrence, R.S.Mcdowell, M.A.Nannini, W.Shen, J.A.Silverman, M.M.Sopko, B.T.Tangonan, J.Teague, J.C.Yoburn, C.H.Yu, M.Zhong, K.M.Zimmerman, T.O'brien, W.Lew. Discovery of A Potent and Selective Aurora Kinase Inhibitor. Bioorg.Med.Chem.Lett. V. 18 4880 2008.
ISSN: ISSN 0960-894X
PubMed: 18678489
DOI: 10.1016/J.BMCL.2008.07.073

Page generated: Sat Jul 20 17:58:13 2024

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