Bromine in PDB 7rfl: Cama Adenine Methyltransferase Complexed to Cognate Substrate Dna and Inhibitor SGC0946

Enzymatic activity of Cama Adenine Methyltransferase Complexed to Cognate Substrate Dna and Inhibitor SGC0946

All present enzymatic activity of Cama Adenine Methyltransferase Complexed to Cognate Substrate Dna and Inhibitor SGC0946:
2.1.1.72;

Protein crystallography data

The structure of Cama Adenine Methyltransferase Complexed to Cognate Substrate Dna and Inhibitor SGC0946, PDB code: 7rfl was solved by J.R.Horton, X.Cheng, J.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	41.87 / 2.38
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	81.442, 161.741, 229.853, 90, 90, 90
*R / R_free (%)*	20.4 / 23.4

Other elements in 7rfl:

The structure of Cama Adenine Methyltransferase Complexed to Cognate Substrate Dna and Inhibitor SGC0946 also contains other interesting chemical elements:

Potassium

(K)

5 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Cama Adenine Methyltransferase Complexed to Cognate Substrate Dna and Inhibitor SGC0946 (pdb code 7rfl). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Cama Adenine Methyltransferase Complexed to Cognate Substrate Dna and Inhibitor SGC0946, PDB code: 7rfl:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in 7rfl

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Bromine Binding Sites List in 7rfl

Bromine binding site 1 out of 3 in the Cama Adenine Methyltransferase Complexed to Cognate Substrate Dna and Inhibitor SGC0946

Mono view

Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Cama Adenine Methyltransferase Complexed to Cognate Substrate Dna and Inhibitor SGC0946 within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Br601 b:88.8 occ:1.00	BR9	A:AW2601	0.0	88.8	1.0
	C08	A:AW2601	1.9	56.0	1.0
	C10	A:AW2601	2.9	52.4	1.0
	C07	A:AW2601	3.1	42.1	1.0
	N01	A:AW2601	3.4	48.1	1.0
	C02	A:AW2601	3.7	49.7	1.0
	CD2	A:LEU196	3.8	35.8	1.0
	CG	A:PRO167	4.1	44.3	1.0
	N11	A:AW2601	4.1	55.6	1.0
	C06	A:AW2601	4.2	56.1	1.0
	CD1	A:ILE169	4.5	35.2	1.0
	CB	A:PRO167	4.6	42.2	1.0
	OH	A:TYR178	5.0	52.3	1.0
	N03	A:AW2601	5.0	50.9	1.0

Bromine binding site 2 out of 3 in 7rfl

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Bromine Binding Sites List in 7rfl

Bromine binding site 2 out of 3 in the Cama Adenine Methyltransferase Complexed to Cognate Substrate Dna and Inhibitor SGC0946

Mono view

Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Cama Adenine Methyltransferase Complexed to Cognate Substrate Dna and Inhibitor SGC0946 within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Br701 b:81.9 occ:1.00	BR9	B:AW2701	0.0	81.9	1.0
	C08	B:AW2701	1.9	40.5	1.0
	C10	B:AW2701	2.9	41.3	1.0
	C07	B:AW2701	3.1	35.3	1.0
	N01	B:AW2701	3.4	45.3	1.0
	C02	B:AW2701	3.7	40.9	1.0
	O	B:HOH943	3.7	48.8	1.0
	CD2	B:LEU196	3.7	31.7	1.0
	O	B:HOH938	3.8	63.9	1.0
	CD1	B:ILE115	4.0	61.3	1.0
	N11	B:AW2701	4.1	41.1	1.0
	C06	B:AW2701	4.2	37.9	1.0
	CG	B:PRO167	4.4	36.1	1.0
	OH	B:TYR178	4.5	51.5	1.0
	CD1	B:ILE169	4.7	29.1	1.0
	CZ	B:TYR178	4.8	46.0	1.0
	O	B:HOH940	4.8	48.0	1.0
	CB	B:PRO167	4.9	36.7	1.0
	N03	B:AW2701	5.0	44.3	1.0
	CG	B:LEU196	5.0	45.1	1.0

Bromine binding site 3 out of 3 in 7rfl

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Bromine Binding Sites List in 7rfl

Bromine binding site 3 out of 3 in the Cama Adenine Methyltransferase Complexed to Cognate Substrate Dna and Inhibitor SGC0946

Mono view

Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Cama Adenine Methyltransferase Complexed to Cognate Substrate Dna and Inhibitor SGC0946 within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
C:Br601 b:128.6 occ:1.00	BR9	C:AW2601	0.0	128.6	1.0
	C08	C:AW2601	1.9	86.2	1.0
	C10	C:AW2601	2.9	79.7	1.0
	C07	C:AW2601	3.1	78.2	1.0
	N01	C:AW2601	3.4	74.4	1.0
	C02	C:AW2601	3.7	78.6	1.0
	CD2	C:LEU196	4.1	49.7	1.0
	N11	C:AW2601	4.1	77.3	1.0
	C06	C:AW2601	4.2	79.3	1.0
	CG	C:PRO167	4.6	59.9	1.0
	CD1	C:ILE169	4.7	53.9	1.0
	OH	C:TYR178	4.8	75.4	1.0
	CG2	C:ILE115	4.9	79.8	1.0
	CD1	C:ILE115	4.9	79.8	1.0
	N03	C:AW2601	5.0	85.2	1.0

Reference:

J.Zhou, J.R.Horton, D.Yu, R.M.Blumenthal, X.Zhang, X.Cheng. Repurposing Epigenetic Inhibitors to Target the Clostridioides Difficile-Specific Dna Adenine Methyltransferase and Sporulation Regulator Cama To Be Published.

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