Bromine in PDB 3r3x: Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Bromoacetate

Enzymatic activity of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Bromoacetate

All present enzymatic activity of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Bromoacetate:
3.8.1.3;

Protein crystallography data

The structure of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Bromoacetate, PDB code: 3r3x was solved by P.W.Y.Chan, A.F.Yakunin, E.A.Edwards, E.F.Pai, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	19.76 / 1.80
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	42.260, 80.170, 85.540, 90.00, 103.19, 90.00
*R / R_free (%)*	19 / 23.4

Other elements in 3r3x:

The structure of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Bromoacetate also contains other interesting chemical elements:

Chlorine	(Cl)	5 atoms
Calcium	(Ca)	1 atom

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Bromoacetate (pdb code 3r3x). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Bromoacetate, PDB code: 3r3x:

Bromine binding site 1 out of 1 in 3r3x

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Bromine Binding Sites List in 3r3x

Bromine binding site 1 out of 1 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Bromoacetate

Mono view

Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Bromoacetate within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Br305 b:23.1 occ:0.80	BR2	A:BXA305	0.0	23.1	0.8
	C2	A:BXA305	2.0	12.9	0.8
	C1	A:BXA305	2.9	11.4	0.8
	O1	A:BXA305	3.0	8.7	0.8
	O	A:HOH330	3.0	25.6	1.0
	ND2	A:ASN110	3.3	9.8	1.0
	NE2	A:HIS155	3.5	11.3	1.0
	CH2	A:TRP185	3.5	9.9	1.0
	CE1	A:HIS155	3.6	11.5	1.0
	CD1	A:ILE253	3.6	20.9	1.0
	OH	A:TYR219	3.6	8.2	1.0
	CZ3	A:TRP185	3.6	9.8	1.0
	CL	A:CL307	3.9	10.5	0.2
	O2	A:BXA305	4.0	9.3	0.8
	CZ2	A:TRP185	4.1	8.0	1.0
	CG	A:ASN110	4.2	7.7	1.0
	NE1	A:TRP156	4.2	16.3	1.0
	NE2	A:HIS280	4.4	8.1	1.0
	CE3	A:TRP185	4.4	8.4	1.0
	OD1	A:ASN110	4.5	4.8	1.0
	CE2	A:TRP185	4.8	12.1	1.0
	CD2	A:HIS155	4.8	14.3	1.0
	CZ	A:TYR219	4.8	7.5	1.0
	CE1	A:HIS280	4.8	7.0	1.0
	ND1	A:HIS155	4.8	9.5	1.0
	O	A:HOH379	4.9	16.2	1.0
	CD2	A:TRP185	4.9	9.0	1.0

Reference:

P.W.Chan, A.F.Yakunin, E.A.Edwards, E.F.Pai. Mapping the Reaction Coordinates of Enzymatic Defluorination. J.Am.Chem.Soc. V. 133 7461 2011.
ISSN: ISSN 0002-7863
PubMed: 21510690
DOI: 10.1021/JA200277D

Page generated: Wed Jul 10 20:18:38 2024

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