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

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

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Fluorouracil (Ab), Form I:
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 I, PDB code: 4wrz 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)*	19.41 / 1.19
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	38.908, 63.626, 45.094, 90.00, 112.78, 90.00
*R / R_free (%)*	11.9 / 14.8

Other elements in 4wrz:

The structure of Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Fluorouracil (Ab), Form I 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 I (pdb code 4wrz). 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 I, PDB code: 4wrz:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4wrz

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Fluorine Binding Sites List in 4wrz

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

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 I within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F302 b:14.2 occ:0.50	F5	A:URF302	0.0	14.2	0.5
	N1	A:URF302	1.0	8.8	0.5
	C5	A:URF302	1.3	12.3	0.5
	C6	A:URF302	1.9	9.7	0.5
	C2	A:URF302	2.1	7.0	0.5
	C4	A:URF302	2.3	9.2	0.5
	C6	A:URF302	2.3	13.0	0.5
	O2	A:URF302	2.6	6.3	0.5
	O4	A:URF302	2.7	11.4	0.5
	CD2	A:TYR70	2.8	7.6	1.0
	CE2	A:TYR70	2.8	7.5	1.0
	CZ	A:TYR70	2.9	7.7	1.0
	CG	A:TYR70	2.9	7.9	1.0
	CD1	A:TYR70	2.9	8.3	1.0
	CE1	A:TYR70	2.9	8.2	1.0
	O	A:HOH612	3.1	9.7	1.0
	C5	A:URF302	3.2	11.3	0.5
	N3	A:URF302	3.3	8.8	0.5
	N	A:TYR70	3.4	7.5	1.0
	N3	A:URF302	3.4	7.4	0.5
	N1	A:URF302	3.5	9.6	0.5
	CA	A:PHE81	3.7	6.7	1.0
	N	A:PHE81	3.7	6.4	1.0
	OH	A:TYR70	3.7	8.5	1.0
	C4	A:URF302	3.8	8.8	0.5
	CA	A:TYR70	3.8	8.5	1.0
	CB	A:TYR70	3.8	9.1	1.0
	C2	A:URF302	3.9	7.6	0.5
	C	A:PRO69	4.2	7.3	1.0
	CD1	A:PHE81	4.2	7.8	1.0
	F5	A:URF302	4.3	11.5	0.5
	O	A:ASP68	4.4	7.3	1.0
	C	A:PHE81	4.5	7.2	1.0
	CA	A:PRO69	4.6	7.0	1.0
	CG	A:PHE81	4.6	7.6	1.0
	CB	A:PHE81	4.7	8.1	1.0
	CE1	A:PHE81	4.8	8.4	1.0
	O	A:HOH603	4.8	8.6	1.0
	O	A:PHE81	4.9	7.5	1.0
	C	A:SER80	4.9	6.3	1.0

Fluorine binding site 2 out of 2 in 4wrz

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Fluorine Binding Sites List in 4wrz

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

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 I within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F302 b:11.5 occ:0.50	F5	A:URF302	0.0	11.5	0.5
	N1	A:URF302	1.2	9.6	0.5
	C5	A:URF302	1.3	11.3	0.5
	C6	A:URF302	1.9	13.0	0.5
	C6	A:URF302	2.3	9.7	0.5
	C2	A:URF302	2.4	7.6	0.5
	C4	A:URF302	2.4	8.8	0.5
	O2	A:URF302	2.8	8.8	0.5
	O	A:HOH771	2.8	28.1	1.0
	O4	A:URF302	2.9	8.5	0.5
	CE1	A:HIS191	2.9	7.6	1.0
	O	A:HOH774	3.1	40.3	1.0
	NE2	A:HIS191	3.1	7.6	1.0
	C5	A:URF302	3.2	12.3	0.5
	O	A:HOH773	3.4	71.2	1.0
	N1	A:URF302	3.5	8.8	0.5
	N3	A:URF302	3.5	7.4	0.5
	N3	A:URF302	3.6	8.8	0.5
	CE1	A:PHE81	3.7	8.4	1.0
	OG	A:SER93	3.8	14.4	1.0
	C4	A:URF302	3.9	9.2	0.5
	O	A:HOH536	4.0	40.0	1.0
	C2	A:URF302	4.0	7.0	0.5
	ND1	A:HIS191	4.2	7.8	1.0
	F5	A:URF302	4.3	14.2	0.5
	CB	A:SER93	4.3	10.7	1.0
	CD1	A:PHE81	4.4	7.8	1.0
	O	A:HOH772	4.4	29.5	1.0
	CZ	A:PHE81	4.4	7.7	1.0
	CD2	A:HIS191	4.4	7.9	1.0
	O	A:ASP68	4.5	7.3	1.0
	O	A:HOH657	4.7	21.9	1.0
	CE1	A:TYR70	4.9	8.2	1.0
	CG	A:HIS191	5.0	8.1	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 06:30:51 2024

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