Bromine in PDB 5odq: Heterodisulfide Reductase / [Nife]-Hydrogenase Complex From Methanothermococcus Thermolithotrophicus Soaked with Bromoethanesulfonate.

Enzymatic activity of Heterodisulfide Reductase / [Nife]-Hydrogenase Complex From Methanothermococcus Thermolithotrophicus Soaked with Bromoethanesulfonate.

All present enzymatic activity of Heterodisulfide Reductase / [Nife]-Hydrogenase Complex From Methanothermococcus Thermolithotrophicus Soaked with Bromoethanesulfonate.:
1.12.99.6; 1.8.98.1;

Protein crystallography data

The structure of Heterodisulfide Reductase / [Nife]-Hydrogenase Complex From Methanothermococcus Thermolithotrophicus Soaked with Bromoethanesulfonate., PDB code: 5odq was solved by T.Wagner, J.Koch, U.Ermler, S.Shima, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	48.68 / 2.15
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	366.325, 97.352, 133.276, 90.00, 108.37, 90.00
*R / R_free (%)*	19.6 / 21.9

Other elements in 5odq:

The structure of Heterodisulfide Reductase / [Nife]-Hydrogenase Complex From Methanothermococcus Thermolithotrophicus Soaked with Bromoethanesulfonate. also contains other interesting chemical elements:

Nickel	(Ni)	2 atoms
Iron	(Fe)	113 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Heterodisulfide Reductase / [Nife]-Hydrogenase Complex From Methanothermococcus Thermolithotrophicus Soaked with Bromoethanesulfonate. (pdb code 5odq). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Heterodisulfide Reductase / [Nife]-Hydrogenase Complex From Methanothermococcus Thermolithotrophicus Soaked with Bromoethanesulfonate., PDB code: 5odq:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 5odq

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Bromine Binding Sites List in 5odq

Bromine binding site 1 out of 4 in the Heterodisulfide Reductase / [Nife]-Hydrogenase Complex From Methanothermococcus Thermolithotrophicus Soaked with Bromoethanesulfonate.

Mono view

Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Heterodisulfide Reductase / [Nife]-Hydrogenase Complex From Methanothermococcus Thermolithotrophicus Soaked with Bromoethanesulfonate. within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Br303 b:60.4 occ:1.00	BR1	B:9SB303	0.0	60.4	1.0
	C1	B:9SB303	2.0	54.6	1.0
	C2	B:9SB303	2.9	49.8	1.0
	FE6	B:9S8302	3.4	24.9	1.0
	CA	B:GLY80	3.4	17.2	1.0
	S7	B:9S8302	3.6	24.7	1.0
	N	B:GLY80	3.6	16.8	1.0
	SG	B:CYS231	3.7	27.5	1.0
	S5	B:9S8302	3.7	24.6	1.0
	FE4	B:9S8302	3.8	25.4	1.0
	CB	B:PHE233	3.9	26.1	1.0
	CD2	B:HIS154	3.9	35.0	1.0
	CG	B:PHE233	4.2	28.4	1.0
	S2	B:9SB303	4.4	45.9	1.0
	CD2	B:PHE233	4.5	31.2	1.0
	C	B:ASN79	4.5	19.6	1.0
	NE2	B:HIS154	4.5	34.9	1.0
	CG	B:HIS154	4.6	32.6	1.0
	CB	B:ASN79	4.8	11.0	1.0
	O2S	B:9SB303	4.8	46.2	1.0
	C	B:GLY80	4.9	22.2	1.0
	CD1	B:PHE233	4.9	32.6	1.0
	O1S	B:9SB303	4.9	45.9	1.0
	CB	B:HIS154	4.9	28.7	1.0

Bromine binding site 2 out of 4 in 5odq

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Bromine Binding Sites List in 5odq

Bromine binding site 2 out of 4 in the Heterodisulfide Reductase / [Nife]-Hydrogenase Complex From Methanothermococcus Thermolithotrophicus Soaked with Bromoethanesulfonate.

Mono view

Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Heterodisulfide Reductase / [Nife]-Hydrogenase Complex From Methanothermococcus Thermolithotrophicus Soaked with Bromoethanesulfonate. within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Br304 b:72.4 occ:1.00	BR1	B:9SB304	0.0	72.4	1.0
	C1	B:9SB304	2.0	70.8	1.0
	C2	B:9SB304	2.9	69.6	1.0
	CD1	B:LEU236	3.9	23.7	1.0
	CG	B:ARG14	3.9	38.2	1.0
	CD2	B:LEU236	3.9	26.4	1.0
	CG1	C:VAL128	3.9	34.1	1.0
	CG2	C:VAL128	4.2	33.6	1.0
	NE	B:ARG14	4.2	52.0	1.0
	CD	B:ARG14	4.3	47.0	1.0
	S2	B:9SB304	4.3	68.5	1.0
	CG1	B:ILE10	4.5	26.1	1.0
	O2S	B:9SB304	4.6	68.0	1.0
	CG	B:LEU236	4.6	23.5	1.0
	CB	B:ARG14	4.6	25.9	1.0
	CG2	B:ILE10	4.7	26.7	1.0
	CB	C:VAL128	4.7	33.8	1.0
	CD1	B:ILE10	4.9	33.7	1.0

Bromine binding site 3 out of 4 in 5odq

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Bromine Binding Sites List in 5odq

Bromine binding site 3 out of 4 in the Heterodisulfide Reductase / [Nife]-Hydrogenase Complex From Methanothermococcus Thermolithotrophicus Soaked with Bromoethanesulfonate.

Mono view

Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Heterodisulfide Reductase / [Nife]-Hydrogenase Complex From Methanothermococcus Thermolithotrophicus Soaked with Bromoethanesulfonate. within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
H:Br303 b:67.7 occ:1.00	BR1	H:9SB303	0.0	67.7	1.0
	C1	H:9SB303	2.0	64.8	1.0
	C2	H:9SB303	2.9	62.5	1.0
	CA	H:GLY80	3.4	25.0	1.0
	FE6	H:9S8302	3.5	25.3	1.0
	S7	H:9S8302	3.5	27.3	1.0
	SG	H:CYS231	3.7	27.8	1.0
	CB	H:PHE233	3.7	25.7	1.0
	N	H:GLY80	3.7	25.0	1.0
	S5	H:9S8302	3.7	27.1	1.0
	FE4	H:9S8302	3.7	29.0	1.0
	CG	H:PHE233	4.0	27.7	1.0
	CD2	H:HIS154	4.2	35.8	1.0
	CD2	H:PHE233	4.2	30.2	1.0
	S2	H:9SB303	4.2	60.9	1.0
	O3S	H:9SB303	4.3	60.1	1.0
	CD1	H:PHE233	4.6	31.0	1.0
	C	H:ASN79	4.7	26.8	1.0
	NE2	H:HIS154	4.8	35.8	1.0
	CG	H:HIS154	4.8	33.3	1.0
	C	H:GLY80	4.9	28.3	1.0
	CB	H:ASN79	5.0	19.2	1.0

Bromine binding site 4 out of 4 in 5odq

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Bromine Binding Sites List in 5odq

Bromine binding site 4 out of 4 in the Heterodisulfide Reductase / [Nife]-Hydrogenase Complex From Methanothermococcus Thermolithotrophicus Soaked with Bromoethanesulfonate.

Mono view

Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Heterodisulfide Reductase / [Nife]-Hydrogenase Complex From Methanothermococcus Thermolithotrophicus Soaked with Bromoethanesulfonate. within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
H:Br304 b:67.6 occ:1.00	BR1	H:9SB304	0.0	67.6	1.0
	C1	H:9SB304	2.0	65.5	1.0
	C2	H:9SB304	2.9	63.6	1.0
	CZ	H:PHE233	3.5	31.7	1.0
	CB	I:ALA127	3.6	27.6	1.0
	CG2	I:THR117	3.7	44.0	1.0
	CE2	H:PHE233	3.9	33.3	1.0
	S2	H:9SB304	4.1	62.3	1.0
	O2S	H:9SB304	4.2	62.1	1.0
	O3S	H:9SB304	4.5	62.2	1.0
	S5	H:9S8301	4.6	32.0	1.0
	CE1	H:PHE233	4.6	32.2	1.0
	CG2	I:VAL128	4.6	33.1	1.0
	CB	H:ALA44	4.6	29.4	1.0
	CG2	H:VAL47	4.7	36.5	1.0
	OG1	I:THR117	4.8	46.3	1.0
	CB	I:THR117	4.9	44.3	1.0
	CA	I:ALA127	4.9	27.4	1.0

Reference:

T.Wagner, J.Koch, U.Ermler, S.Shima. Methanogenic Heterodisulfide Reductase (Hdrabc-Mvhagd) Uses Two Noncubane [4FE-4S] Clusters For Reduction. Science V. 357 699 2017.
ISSN: ESSN 1095-9203
PubMed: 28818947
DOI: 10.1126/SCIENCE.AAN0425

Page generated: Mon Jul 7 08:53:14 2025

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