Chlorine in PDB 4whz: Design and Synthesis of Highly Potent and Isoform Selective JNK3 Inhibitors: Sar Studies on Aminopyrazole Derivatives

Enzymatic activity of Design and Synthesis of Highly Potent and Isoform Selective JNK3 Inhibitors: Sar Studies on Aminopyrazole Derivatives

All present enzymatic activity of Design and Synthesis of Highly Potent and Isoform Selective JNK3 Inhibitors: Sar Studies on Aminopyrazole Derivatives:
2.7.11.24;

Protein crystallography data

The structure of Design and Synthesis of Highly Potent and Isoform Selective JNK3 Inhibitors: Sar Studies on Aminopyrazole Derivatives, PDB code: 4whz was solved by H.Park, P.Lograsso, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	59.24 / 1.79
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	53.920, 70.930, 107.690, 90.00, 90.00, 90.00
*R / R_free (%)*	19.3 / 22.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Design and Synthesis of Highly Potent and Isoform Selective JNK3 Inhibitors: Sar Studies on Aminopyrazole Derivatives (pdb code 4whz). 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 Design and Synthesis of Highly Potent and Isoform Selective JNK3 Inhibitors: Sar Studies on Aminopyrazole Derivatives, PDB code: 4whz:

Chlorine binding site 1 out of 1 in 4whz

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Chlorine Binding Sites List in 4whz

Chlorine binding site 1 out of 1 in the Design and Synthesis of Highly Potent and Isoform Selective JNK3 Inhibitors: Sar Studies on Aminopyrazole Derivatives

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Design and Synthesis of Highly Potent and Isoform Selective JNK3 Inhibitors: Sar Studies on Aminopyrazole Derivatives within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl501 b:26.7 occ:1.00	CL1	A:3NL501	0.0	26.7	1.0
	C02	A:3NL501	1.8	23.3	1.0
	C07	A:3NL501	2.7	19.8	1.0
	C03	A:3NL501	2.8	22.7	1.0
	H031	A:3NL501	2.9	23.0	1.0
	H081	A:3NL501	2.9	21.4	1.0
	N08	A:3NL501	3.0	20.0	1.0
	O	A:HOH770	3.2	34.5	1.0
	O	A:HOH733	3.4	27.4	1.0
	O	A:HOH710	3.5	23.5	1.0
	CD1	A:ILE124	3.5	31.3	1.0
	NZ	A:LYS93	3.7	29.2	1.0
	O	A:LEU206	3.9	20.4	1.0
	CD	A:LYS93	3.9	21.4	1.0
	CB	A:LEU206	3.9	17.7	1.0
	C06	A:3NL501	4.0	20.8	1.0
	C04	A:3NL501	4.1	20.8	1.0
	C09	A:3NL501	4.2	17.1	1.0
	O	A:HOH902	4.2	40.7	1.0
	CD2	A:LEU206	4.4	25.3	1.0
	CE	A:LYS93	4.5	27.1	1.0
	CD1	A:LEU206	4.5	23.0	1.0
	CG	A:LEU206	4.5	22.1	1.0
	C05	A:3NL501	4.6	19.9	1.0
	C	A:LEU206	4.7	21.4	1.0
	H111	A:3NL501	4.8	21.4	1.0
	CA	A:LEU206	4.8	18.0	1.0
	H061	A:3NL501	4.8	19.2	1.0
	H041	A:3NL501	4.8	22.0	1.0
	CG1	A:ILE124	4.9	26.1	1.0
	SD	A:MET146	4.9	22.0	1.0
	N11	A:3NL501	4.9	18.8	1.0
	O10	A:3NL501	4.9	19.0	1.0

Reference:

K.Zheng, S.Iqbal, P.Hernandez, H.Park, P.V.Lograsso, Y.Feng. Design and Synthesis of Highly Potent and Isoform Selective JNK3 Inhibitors: Sar Studies on Aminopyrazole Derivatives. J.Med.Chem. 2014.
ISSN: ISSN 0022-2623
PubMed: 25393557
DOI: 10.1021/JM501256Y

Page generated: Fri Jul 26 02:54:47 2024

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