Chlorine in PDB 4hxw: Pyrrolopyrimidine Inhibitors of Dna Gyrase B and Topoisomerase IV, Part I: Structure Guided Discovery and Optimization of Dual Targeting Agents with Potent, Broad-Spectrum Enzymatic Activity.

Enzymatic activity of Pyrrolopyrimidine Inhibitors of Dna Gyrase B and Topoisomerase IV, Part I: Structure Guided Discovery and Optimization of Dual Targeting Agents with Potent, Broad-Spectrum Enzymatic Activity.

All present enzymatic activity of Pyrrolopyrimidine Inhibitors of Dna Gyrase B and Topoisomerase IV, Part I: Structure Guided Discovery and Optimization of Dual Targeting Agents with Potent, Broad-Spectrum Enzymatic Activity.:
5.99.1.3;

Protein crystallography data

The structure of Pyrrolopyrimidine Inhibitors of Dna Gyrase B and Topoisomerase IV, Part I: Structure Guided Discovery and Optimization of Dual Targeting Agents with Potent, Broad-Spectrum Enzymatic Activity., PDB code: 4hxw was solved by D.C.Bensen, M.Trzoss, L.W.Tari, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	23.26 / 1.69
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	54.833, 58.757, 66.136, 90.00, 90.00, 90.00
*R / R_free (%)*	17 / 20

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Pyrrolopyrimidine Inhibitors of Dna Gyrase B and Topoisomerase IV, Part I: Structure Guided Discovery and Optimization of Dual Targeting Agents with Potent, Broad-Spectrum Enzymatic Activity. (pdb code 4hxw). 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 Pyrrolopyrimidine Inhibitors of Dna Gyrase B and Topoisomerase IV, Part I: Structure Guided Discovery and Optimization of Dual Targeting Agents with Potent, Broad-Spectrum Enzymatic Activity., PDB code: 4hxw:

Chlorine binding site 1 out of 1 in 4hxw

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Chlorine Binding Sites List in 4hxw

Chlorine binding site 1 out of 1 in the Pyrrolopyrimidine Inhibitors of Dna Gyrase B and Topoisomerase IV, Part I: Structure Guided Discovery and Optimization of Dual Targeting Agents with Potent, Broad-Spectrum Enzymatic Activity.

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pyrrolopyrimidine Inhibitors of Dna Gyrase B and Topoisomerase IV, Part I: Structure Guided Discovery and Optimization of Dual Targeting Agents with Potent, Broad-Spectrum Enzymatic Activity. within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl301 b:19.3 occ:1.00	CL1	A:1A0301	0.0	19.3	1.0
	C4	A:1A0301	1.8	18.1	1.0
	C5	A:1A0301	2.9	17.9	1.0
	C3	A:1A0301	2.9	18.5	1.0
	C17	A:1A0301	3.1	21.2	1.0
	OG	A:SER129	3.2	21.9	1.0
	C6	A:1A0301	3.4	17.6	1.0
	CB	A:ASN55	3.4	18.1	1.0
	CG	A:ASN55	3.6	20.1	1.0
	C8	A:1A0301	3.8	19.3	1.0
	N13	A:1A0301	3.8	20.3	1.0
	ND2	A:ASN55	3.9	21.7	1.0
	N1	A:1A0301	4.0	17.4	1.0
	OD1	A:ASN55	4.0	22.0	1.0
	C2	A:1A0301	4.0	17.7	1.0
	CD1	A:ILE87	4.1	19.1	1.0
	CB	A:SER129	4.4	20.3	1.0
	CZ	A:PHE104	4.4	17.3	1.0
	C16	A:1A0301	4.4	22.8	1.0
	CG1	A:VAL103	4.5	19.5	1.0
	C7	A:1A0301	4.7	16.9	1.0
	O	A:HOH425	4.7	21.0	1.0
	CG1	A:ILE87	4.7	18.4	1.0
	CA	A:ASN55	4.8	17.2	1.0
	CE1	A:PHE104	4.9	17.8	1.0
	N18	A:1A0301	4.9	25.1	1.0
	CG2	A:VAL176	4.9	14.7	1.0
	O	A:ILE52	5.0	17.1	1.0

Reference:

L.W.Tari, M.Trzoss, D.C.Bensen, X.Li, Z.Chen, T.Lam, J.Zhang, C.J.Creighton, M.L.Cunningham, B.Kwan, M.Stidham, K.J.Shaw, F.C.Lightstone, S.E.Wong, T.B.Nguyen, J.Nix, J.Finn. Pyrrolopyrimidine Inhibitors of Dna Gyrase B (Gyrb) and Topoisomerase IV (Pare). Part I: Structure Guided Discovery and Optimization of Dual Targeting Agents with Potent, Broad-Spectrum Enzymatic Activity. Bioorg.Med.Chem.Lett. V. 23 1529 2013.
ISSN: ISSN 0960-894X
PubMed: 23352267
DOI: 10.1016/J.BMCL.2012.11.032

Page generated: Fri Jul 11 16:35:17 2025

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