Chlorine in PDB 4hy1: 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: 4hy1 was solved by D.C.Bensen, C.J.Creighton, B.Kwan, L.W.Tari, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	38.96 / 1.90
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	44.164, 130.282, 80.270, 90.00, 98.12, 90.00
*R / R_free (%)*	24.1 / 29.9

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 4hy1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where 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: 4hy1:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4hy1

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Chlorine Binding Sites List in 4hy1

Chlorine binding site 1 out of 2 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:Cl1401 b:30.8 occ:1.00	CL1	A:19X1401	0.0	30.8	1.0
	C4	A:19X1401	1.8	27.1	1.0
	C5	A:19X1401	2.8	25.5	1.0
	C3	A:19X1401	2.9	27.8	1.0
	C17	A:19X1401	3.1	26.1	1.0
	C6	A:19X1401	3.3	22.9	1.0
	CB	A:ASN41	3.4	27.2	1.0
	CG1	A:VAL115	3.4	31.6	1.0
	SD	A:MET73	3.7	48.9	1.0
	C8	A:19X1401	3.7	26.8	1.0
	CG	A:ASN41	3.8	33.7	1.0
	N13	A:19X1401	3.8	25.6	1.0
	N1	A:19X1401	3.9	26.1	1.0
	C2	A:19X1401	4.0	25.8	1.0
	CD1	A:ILE164	4.0	27.6	1.0
	CG2	A:VAL115	4.0	24.2	1.0
	OD1	A:ASN41	4.0	28.3	1.0
	CB	A:VAL115	4.2	28.0	1.0
	C7	A:19X1401	4.5	26.1	1.0
	ND2	A:ASN41	4.5	32.9	1.0
	C16	A:19X1401	4.5	31.4	1.0
	CE	A:MET90	4.6	40.4	1.0
	CG	A:MET73	4.6	40.4	1.0
	CA	A:ASN41	4.8	23.4	1.0
	CE	A:MET73	4.8	30.7	1.0
	N9	A:19X1401	5.0	25.7	1.0

Chlorine binding site 2 out of 2 in 4hy1

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Chlorine Binding Sites List in 4hy1

Chlorine binding site 2 out of 2 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 2 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
B:Cl1401 b:50.2 occ:1.00	CL1	B:19X1401	0.0	50.2	1.0
	C4	B:19X1401	1.8	49.9	1.0
	C5	B:19X1401	2.9	52.2	1.0
	C3	B:19X1401	2.9	51.7	1.0
	C17	B:19X1401	3.1	55.9	1.0
	CB	B:ASN41	3.2	43.2	1.0
	C6	B:19X1401	3.4	39.9	1.0
	CE	B:MET73	3.4	47.3	1.0
	CG1	B:VAL115	3.5	50.6	1.0
	CG	B:ASN41	3.6	50.8	1.0
	C8	B:19X1401	3.7	55.0	1.0
	N13	B:19X1401	3.7	59.3	1.0
	OD1	B:ASN41	3.8	48.9	1.0
	N1	B:19X1401	4.0	50.5	1.0
	C2	B:19X1401	4.0	51.3	1.0
	CD1	B:ILE164	4.1	31.8	1.0
	CG2	B:VAL115	4.2	53.5	1.0
	CB	B:VAL115	4.3	50.7	1.0
	ND2	B:ASN41	4.5	49.3	1.0
	C16	B:19X1401	4.5	54.0	1.0
	C7	B:19X1401	4.6	43.8	1.0
	CA	B:ASN41	4.6	43.7	1.0
	C	B:ASN41	4.9	44.4	1.0
	O	B:HOH1588	4.9	62.9	1.0
	SD	B:MET73	4.9	61.6	1.0
	N18	B:19X1401	4.9	49.9	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: Sun Jul 21 16:14:08 2024

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