Calcium in PDB 2fn3: High Resolution Structure of S26A Mutant of Benzoylformate Decarboxylase From Pseudomonas Putida Complexed with Thiamine Thiazolone Diphosphate

Enzymatic activity of High Resolution Structure of S26A Mutant of Benzoylformate Decarboxylase From Pseudomonas Putida Complexed with Thiamine Thiazolone Diphosphate

All present enzymatic activity of High Resolution Structure of S26A Mutant of Benzoylformate Decarboxylase From Pseudomonas Putida Complexed with Thiamine Thiazolone Diphosphate:
4.1.1.7;

Protein crystallography data

The structure of High Resolution Structure of S26A Mutant of Benzoylformate Decarboxylase From Pseudomonas Putida Complexed with Thiamine Thiazolone Diphosphate, PDB code: 2fn3 was solved by A.K.Bera, M.S.Hasson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	20.00 / 1.00
*Space group*	I 2 2 2
*Cell size a, b, c (Å), α, β, γ (°)*	80.931, 95.730, 136.864, 90.00, 90.00, 90.00
*R / R_free (%)*	12.8 / n/a

Other elements in 2fn3:

The structure of High Resolution Structure of S26A Mutant of Benzoylformate Decarboxylase From Pseudomonas Putida Complexed with Thiamine Thiazolone Diphosphate also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the High Resolution Structure of S26A Mutant of Benzoylformate Decarboxylase From Pseudomonas Putida Complexed with Thiamine Thiazolone Diphosphate (pdb code 2fn3). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the High Resolution Structure of S26A Mutant of Benzoylformate Decarboxylase From Pseudomonas Putida Complexed with Thiamine Thiazolone Diphosphate, PDB code: 2fn3:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 2fn3

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Calcium Binding Sites List in 2fn3

Calcium binding site 1 out of 3 in the High Resolution Structure of S26A Mutant of Benzoylformate Decarboxylase From Pseudomonas Putida Complexed with Thiamine Thiazolone Diphosphate

Mono view

Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of High Resolution Structure of S26A Mutant of Benzoylformate Decarboxylase From Pseudomonas Putida Complexed with Thiamine Thiazolone Diphosphate within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Ca532 b:13.7 occ:0.94	O12	A:TZD530	2.2	13.5	1.0
	O	A:THR457	2.3	14.1	1.0
	OD1	A:ASN455	2.3	16.1	1.0
	O	A:HOH535	2.3	16.4	1.0
	OD1	A:ASP428	2.3	16.5	1.0
	O21	A:TZD530	2.3	13.3	1.0
	CG	A:ASN455	3.2	18.4	1.0
	CG	A:ASP428	3.4	14.6	1.0
	P1	A:TZD530	3.4	13.1	1.0
	C	A:THR457	3.5	13.6	1.0
	P2	A:TZD530	3.5	13.1	1.0
	O11	A:TZD530	3.6	12.8	1.0
	ND2	A:ASN455	3.6	22.9	1.0
	OD2	A:ASP428	4.0	19.0	1.0
	N	A:THR457	4.0	14.8	1.0
	O5G	A:TZD530	4.1	13.6	1.0
	N	A:ASP428	4.2	13.3	1.0
	N	A:GLY459	4.2	13.6	1.0
	O	A:MET453	4.3	14.8	1.0
	N	A:GLY429	4.3	12.9	1.0
	O22	A:TZD530	4.3	13.6	1.0
	CA	A:THR457	4.4	14.4	1.0
	N	A:ASN455	4.4	15.1	1.0
	N	A:TYR458	4.5	13.7	1.0
	O	A:HOH542	4.5	15.1	1.0
	CB	A:ASN455	4.5	19.4	1.0
	CB	A:ASP428	4.6	14.1	1.0
	N	A:GLY456	4.6	15.2	1.0
	O13	A:TZD530	4.6	13.6	1.0
	CA	A:TYR458	4.7	12.9	1.0
	O23	A:TZD530	4.7	13.8	1.0
	CA	A:ASN455	4.7	16.6	1.0
	CG2	A:THR457	4.7	17.4	1.0
	C	A:ASN455	4.8	15.7	1.0
	CA	A:GLY427	4.8	12.9	1.0
	CA	A:ASP428	4.8	13.4	1.0
	C	A:GLY427	4.9	12.2	1.0

Calcium binding site 2 out of 3 in 2fn3

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Calcium Binding Sites List in 2fn3

Calcium binding site 2 out of 3 in the High Resolution Structure of S26A Mutant of Benzoylformate Decarboxylase From Pseudomonas Putida Complexed with Thiamine Thiazolone Diphosphate

Mono view

Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of High Resolution Structure of S26A Mutant of Benzoylformate Decarboxylase From Pseudomonas Putida Complexed with Thiamine Thiazolone Diphosphate within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Ca533 b:19.0 occ:0.85	OD1	A:ASP364	2.4	19.3	0.8
	O	A:HOH691	2.5	17.1	1.0
	O	A:HOH703	2.6	37.5	1.0
	O	A:HOH838	2.6	31.1	0.9
	CG	A:ASP364	3.5	19.1	1.0
	OD2	A:ASP364	3.8	20.6	0.7
	O	A:ASP360	4.5	15.2	1.0
	ND2	A:ASN363	4.7	19.3	1.0
	O	A:HOH681	4.7	17.9	1.0
	O	A:HOH944	4.7	27.5	0.8
	CB	A:ASP364	4.8	17.9	1.0
	O	A:HOH694	4.8	37.5	0.8

Calcium binding site 3 out of 3 in 2fn3

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Calcium Binding Sites List in 2fn3

Calcium binding site 3 out of 3 in the High Resolution Structure of S26A Mutant of Benzoylformate Decarboxylase From Pseudomonas Putida Complexed with Thiamine Thiazolone Diphosphate

Mono view

Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of High Resolution Structure of S26A Mutant of Benzoylformate Decarboxylase From Pseudomonas Putida Complexed with Thiamine Thiazolone Diphosphate within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Ca534 b:15.4 occ:0.87	O	A:ALA416	2.3	14.4	1.0
	O	A:HOH701	2.5	17.5	0.9
	O	A:HOH711	2.5	16.8	0.9
	O	A:HOH901	2.6	20.6	0.9
	C	A:ALA416	3.5	13.5	1.0
	CA	A:ALA416	4.0	13.4	1.0
	O	A:HOH904	4.2	22.2	0.8
	CD	A:PRO418	4.5	16.7	1.0
	N	A:GLU417	4.5	13.8	1.0
	O	A:HOH724	4.6	18.2	0.9
	O	A:HOH997	4.6	34.4	0.7
	O	A:HOH702	4.7	20.5	0.9
	OG	A:SER61	4.7	13.7	0.8
	CB	A:ALA416	4.7	14.0	1.0
	O	A:LEU415	4.8	14.9	1.0
	O	A:HOH905	4.9	26.6	0.8
	CA	A:GLU417	5.0	13.9	1.0

Reference:

A.K.Bera, M.S.Hasson. High Resolution Structure of Benzoylformate Decarboxylase Active Site Mutant S26A From Pseudomonas Putida Complexed with Thiamine Thiazolone Diphosphate To Be Published.

Page generated: Sat Dec 12 03:37:25 2020

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