Chlorine in PDB 6szg: Acinetobacter Baumannii Undecaprenyl Pyrophosphate Synthase (Ab-Upps) in Complex with GR839 and GSK513

Enzymatic activity of Acinetobacter Baumannii Undecaprenyl Pyrophosphate Synthase (Ab-Upps) in Complex with GR839 and GSK513

All present enzymatic activity of Acinetobacter Baumannii Undecaprenyl Pyrophosphate Synthase (Ab-Upps) in Complex with GR839 and GSK513:
2.5.1.31;

Protein crystallography data

The structure of Acinetobacter Baumannii Undecaprenyl Pyrophosphate Synthase (Ab-Upps) in Complex with GR839 and GSK513, PDB code: 6szg was solved by J.H.Thorpe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	20.00 / 1.84
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	119.800, 63.630, 71.430, 90.00, 92.84, 90.00
*R / R_free (%)*	17.1 / 20.4

Other elements in 6szg:

The structure of Acinetobacter Baumannii Undecaprenyl Pyrophosphate Synthase (Ab-Upps) in Complex with GR839 and GSK513 also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Acinetobacter Baumannii Undecaprenyl Pyrophosphate Synthase (Ab-Upps) in Complex with GR839 and GSK513 (pdb code 6szg). 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 Acinetobacter Baumannii Undecaprenyl Pyrophosphate Synthase (Ab-Upps) in Complex with GR839 and GSK513, PDB code: 6szg:

Chlorine binding site 1 out of 1 in 6szg

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Chlorine Binding Sites List in 6szg

Chlorine binding site 1 out of 1 in the Acinetobacter Baumannii Undecaprenyl Pyrophosphate Synthase (Ab-Upps) in Complex with GR839 and GSK513

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Acinetobacter Baumannii Undecaprenyl Pyrophosphate Synthase (Ab-Upps) in Complex with GR839 and GSK513 within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl302 b:72.4 occ:1.00	CL1	A:M2E302	0.0	72.4	1.0
	C13	A:M2E302	1.7	69.5	1.0
	C15	A:M2E302	2.7	67.9	1.0
	C12	A:M2E302	2.7	68.3	1.0
	CD	A:GLN98	3.2	25.4	1.0
	CG	A:GLN98	3.3	14.8	1.0
	NE2	A:GLN98	3.4	24.1	1.0
	OE1	A:GLN98	3.6	24.5	1.0
	O	A:HOH425	3.6	30.5	1.0
	CD2	A:LEU52	3.7	27.3	1.0
	CD2	A:LEU141	3.9	14.7	1.0
	C16	A:M2E302	4.0	67.5	1.0
	C11	A:M2E302	4.0	67.5	1.0
	CG2	A:THR94	4.1	13.0	1.0
	OD1	A:ASP53	4.4	24.8	1.0
	CD1	A:ILE143	4.5	23.3	1.0
	C10	A:M2E302	4.5	67.8	1.0
	CB	A:LEU52	4.6	19.2	1.0
	CG	A:LEU52	4.6	24.4	1.0
	CG2	A:VAL56	4.7	20.3	1.0
	CB	A:GLN98	4.7	15.1	1.0
	CG	A:LEU141	4.9	15.2	1.0

Reference:

J.H.Thorpe, I.D.Wall, R.H.Sinnamon, A.N.Taylor, R.A.Stavenger. Cocktailed Fragment Screening By X-Ray Crystallography of the Antibacterial Target Undecaprenyl Pyrophosphate Synthase From Acinetobacter Baumannii. Acta Crystallogr.,Sect.F V. 76 40 2020.
ISSN: ESSN 2053-230X
PubMed: 31929185
DOI: 10.1107/S2053230X19017199

Page generated: Mon Jul 29 15:11:51 2024

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