Bromine in PDB 3ua1: Crystal Structure of the Cytochrome P4503A4-Bromoergocryptine Complex

Enzymatic activity of Crystal Structure of the Cytochrome P4503A4-Bromoergocryptine Complex

All present enzymatic activity of Crystal Structure of the Cytochrome P4503A4-Bromoergocryptine Complex:
1.14.13.32; 1.14.13.67; 1.14.13.97;

Protein crystallography data

The structure of Crystal Structure of the Cytochrome P4503A4-Bromoergocryptine Complex, PDB code: 3ua1 was solved by I.F.Sevrioukova, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	39.90 / 2.15
*Space group*	I 2 2 2
*Cell size a, b, c (Å), α, β, γ (°)*	77.670, 99.390, 131.870, 90.00, 90.00, 90.00
*R / R_free (%)*	22.1 / 27.8

Other elements in 3ua1:

The structure of Crystal Structure of the Cytochrome P4503A4-Bromoergocryptine Complex also contains other interesting chemical elements:

Iron

(Fe)

1 atom

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of the Cytochrome P4503A4-Bromoergocryptine Complex (pdb code 3ua1). 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 Cytochrome P4503A4-Bromoergocryptine Complex, PDB code: 3ua1:

Bromine binding site 1 out of 1 in 3ua1

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Bromine Binding Sites List in 3ua1

Bromine binding site 1 out of 1 in the Crystal Structure of the Cytochrome P4503A4-Bromoergocryptine Complex

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 Cytochrome P4503A4-Bromoergocryptine Complex within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Br600 b:73.5 occ:1.00	BR	A:08Y600	0.0	73.5	1.0
	C29	A:08Y600	2.0	72.2	1.0
	N5	A:08Y600	3.0	72.3	1.0
	C25	A:08Y600	3.0	71.0	1.0
	CG	A:ASP76	3.5	35.2	1.0
	OD1	A:ASP76	3.6	37.1	1.0
	OD2	A:ASP76	3.6	40.9	1.0
	CE2	A:PHE57	3.7	38.2	1.0
	C23	A:08Y600	3.7	69.4	1.0
	CE1	A:TYR53	3.7	45.4	1.0
	CZ	A:PHE57	3.9	39.2	1.0
	C28	A:08Y600	4.2	71.5	1.0
	C26	A:08Y600	4.2	70.8	1.0
	OH	A:TYR53	4.2	47.2	1.0
	CZ	A:TYR53	4.2	45.2	1.0
	CB	A:ASP76	4.2	32.5	1.0
	OG1	A:THR224	4.3	38.1	1.0
	CD1	A:TYR53	4.4	42.4	1.0
	CG2	A:THR224	4.5	40.1	1.0
	NH1	A:ARG106	4.7	39.0	1.0
	CD2	A:LEU216	4.8	33.9	1.0
	O	A:PHE215	4.9	35.1	1.0
	CD2	A:PHE57	4.9	39.4	1.0
	CB	A:THR224	5.0	38.7	1.0

Reference:

I.F.Sevrioukova, T.L.Poulos. Structural and Mechanistic Insights Into the Interaction of Cytochrome P4503A4 with Bromoergocryptine, A Type I Ligand. J.Biol.Chem. V. 287 3510 2012.
ISSN: ISSN 0021-9258
PubMed: 22157006
DOI: 10.1074/JBC.M111.317081

Page generated: Mon Jul 7 06:00:06 2025

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