Fluorine in PDB 4ws1: Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Fluorouracil (Ab), Form II

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Fluorouracil (Ab), Form II

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Fluorouracil (Ab), Form II:
3.2.2.27;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Fluorouracil (Ab), Form II, PDB code: 4ws1 was solved by S.M.Arif, K.Geethanandan, P.Mishra, A.Surolia, U.Varshney, M.Vijayan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	36.86 / 1.40
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	69.710, 43.640, 67.600, 90.00, 99.10, 90.00
*R / R_free (%)*	13.3 / 17.6

Other elements in 4ws1:

The structure of Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Fluorouracil (Ab), Form II also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Fluorouracil (Ab), Form II (pdb code 4ws1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Fluorouracil (Ab), Form II, PDB code: 4ws1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4ws1

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Fluorine Binding Sites List in 4ws1

Fluorine binding site 1 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Fluorouracil (Ab), Form II

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Fluorouracil (Ab), Form II within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F301 b:9.3 occ:0.50	F5	A:URF301	0.0	9.3	0.5
	N1	A:URF301	1.2	6.9	0.5
	C5	A:URF301	1.3	8.2	0.5
	C6	A:URF301	2.1	7.0	0.5
	C2	A:URF301	2.3	6.2	0.5
	C6	A:URF301	2.3	7.7	0.5
	C4	A:URF301	2.4	7.4	0.5
	O2	A:URF301	2.7	6.2	0.5
	CZ	A:TYR70	2.7	5.6	1.0
	O4	A:URF301	2.7	7.9	0.5
	CE2	A:TYR70	2.8	6.1	1.0
	CE1	A:TYR70	2.8	6.1	1.0
	CD2	A:TYR70	2.9	6.4	1.0
	CD1	A:TYR70	2.9	5.3	1.0
	CG	A:TYR70	2.9	6.0	1.0
	O	A:HOH617	3.2	6.9	1.0
	C5	A:URF301	3.3	7.6	0.5
	N3	A:URF301	3.5	6.0	0.5
	N	A:TYR70	3.5	4.6	1.0
	N1	A:URF301	3.5	7.0	0.5
	N3	A:URF301	3.5	6.3	0.5
	CA	A:PHE81	3.6	5.2	1.0
	OH	A:TYR70	3.6	7.1	1.0
	N	A:PHE81	3.6	5.3	1.0
	C4	A:URF301	4.0	6.7	0.5
	CB	A:TYR70	4.0	6.0	1.0
	C2	A:URF301	4.0	6.6	0.5
	CA	A:TYR70	4.1	5.0	1.0
	CD1	A:PHE81	4.1	5.8	1.0
	C	A:PRO69	4.4	6.5	1.0
	C	A:PHE81	4.4	4.8	1.0
	F5	A:URF301	4.4	9.8	0.5
	CG	A:PHE81	4.5	5.6	1.0
	CB	A:PHE81	4.6	5.5	1.0
	O	A:ASP68	4.6	6.6	1.0
	CE1	A:PHE81	4.6	6.1	1.0
	CA	A:PRO69	4.7	6.4	1.0
	O	A:HOH498	4.7	6.3	1.0
	O	A:PHE81	4.7	6.9	1.0
	C	A:SER80	4.8	5.5	1.0

Fluorine binding site 2 out of 2 in 4ws1

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Fluorine Binding Sites List in 4ws1

Fluorine binding site 2 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Fluorouracil (Ab), Form II

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Fluorouracil (Ab), Form II within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F301 b:9.8 occ:0.50	F5	A:URF301	0.0	9.8	0.5
	N1	A:URF301	1.2	7.0	0.5
	C5	A:URF301	1.3	7.6	0.5
	O	A:HOH626	1.9	20.3	0.5
	C6	A:URF301	2.0	7.7	0.5
	C6	A:URF301	2.3	7.0	0.5
	C2	A:URF301	2.3	6.6	0.5
	C4	A:URF301	2.4	6.7	0.5
	O2	A:URF301	2.8	6.4	0.5
	O4	A:URF301	2.8	7.2	0.5
	CE1	A:HIS191	2.9	9.8	1.0
	O	A:HOH600	3.0	27.5	1.0
	NE2	A:HIS191	3.0	7.8	1.0
	C5	A:URF301	3.3	8.2	0.5
	O	A:HOH575	3.5	25.6	1.0
	N3	A:URF301	3.5	6.3	0.5
	N1	A:URF301	3.5	6.9	0.5
	N3	A:URF301	3.6	6.0	0.5
	OG	A:SER93	3.8	11.0	1.0
	O	A:HOH626	3.8	22.8	0.5
	CE1	A:PHE81	3.9	6.1	1.0
	C4	A:URF301	4.0	7.4	0.5
	C2	A:URF301	4.0	6.2	0.5
	ND1	A:HIS191	4.1	8.1	1.0
	O	A:ASP68	4.1	6.6	1.0
	F5	A:URF301	4.4	9.3	0.5
	CD2	A:HIS191	4.4	7.4	1.0
	CB	A:SER93	4.5	8.0	1.0
	CZ	A:PHE81	4.6	6.5	1.0
	CD1	A:PHE81	4.6	5.8	1.0
	CG	A:HIS191	4.9	7.5	1.0

Reference:

S.M.Arif, K.Geethanandan, P.Mishra, A.Surolia, U.Varshney, M.Vijayan. Structural Plasticity in Mycobacterium Tuberculosis Uracil-Dna Glycosylase (Mtung) and Its Functional Implications. Acta Crystallogr.,Sect.D V. 71 1514 2015.
ISSN: ESSN 1399-0047
PubMed: 26143923
DOI: 10.1107/S1399004715009311

Page generated: Thu Aug 1 06:32:02 2024

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