Chlorine in PDB 6ws1: Crystal Structure of Human Phenylethanolamine N-Methyltransferase (Pnmt) in Complex with (2S)-2-Amino-4-((((2R,5R)-5-(6-Amino-9H-Purin- 9-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl)Methyl)(3-(7,8-Dichloro-1,2, 3,4-Tetrahydroisoquinolin-4-Yl)Propyl)Amino)Butanoic Acid and Adohcy (Sah)

Enzymatic activity of Crystal Structure of Human Phenylethanolamine N-Methyltransferase (Pnmt) in Complex with (2S)-2-Amino-4-((((2R,5R)-5-(6-Amino-9H-Purin- 9-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl)Methyl)(3-(7,8-Dichloro-1,2, 3,4-Tetrahydroisoquinolin-4-Yl)Propyl)Amino)Butanoic Acid and Adohcy (Sah)

All present enzymatic activity of Crystal Structure of Human Phenylethanolamine N-Methyltransferase (Pnmt) in Complex with (2S)-2-Amino-4-((((2R,5R)-5-(6-Amino-9H-Purin- 9-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl)Methyl)(3-(7,8-Dichloro-1,2, 3,4-Tetrahydroisoquinolin-4-Yl)Propyl)Amino)Butanoic Acid and Adohcy (Sah):
2.1.1.28;

Protein crystallography data

The structure of Crystal Structure of Human Phenylethanolamine N-Methyltransferase (Pnmt) in Complex with (2S)-2-Amino-4-((((2R,5R)-5-(6-Amino-9H-Purin- 9-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl)Methyl)(3-(7,8-Dichloro-1,2, 3,4-Tetrahydroisoquinolin-4-Yl)Propyl)Amino)Butanoic Acid and Adohcy (Sah), PDB code: 6ws1 was solved by R.K.Harijan, N.Mahmoodi, J.B.Bonanno, S.C.Almo, V.L.Schramm, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	66.48 / 2.76
*Space group*	P 4₃ 2₁ 2
*Cell size a, b, c (Å), α, β, γ (°)*	93.886, 93.886, 188.272, 90.00, 90.00, 90.00
*R / R_free (%)*	22.6 / 27.4

Other elements in 6ws1:

The structure of Crystal Structure of Human Phenylethanolamine N-Methyltransferase (Pnmt) in Complex with (2S)-2-Amino-4-((((2R,5R)-5-(6-Amino-9H-Purin- 9-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl)Methyl)(3-(7,8-Dichloro-1,2, 3,4-Tetrahydroisoquinolin-4-Yl)Propyl)Amino)Butanoic Acid and Adohcy (Sah) also contains other interesting chemical elements:

Cadmium	(Cd)	1 atom
Potassium	(K)	1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Phenylethanolamine N-Methyltransferase (Pnmt) in Complex with (2S)-2-Amino-4-((((2R,5R)-5-(6-Amino-9H-Purin- 9-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl)Methyl)(3-(7,8-Dichloro-1,2, 3,4-Tetrahydroisoquinolin-4-Yl)Propyl)Amino)Butanoic Acid and Adohcy (Sah) (pdb code 6ws1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Phenylethanolamine N-Methyltransferase (Pnmt) in Complex with (2S)-2-Amino-4-((((2R,5R)-5-(6-Amino-9H-Purin- 9-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl)Methyl)(3-(7,8-Dichloro-1,2, 3,4-Tetrahydroisoquinolin-4-Yl)Propyl)Amino)Butanoic Acid and Adohcy (Sah), PDB code: 6ws1:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6ws1

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Chlorine Binding Sites List in 6ws1

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Phenylethanolamine N-Methyltransferase (Pnmt) in Complex with (2S)-2-Amino-4-((((2R,5R)-5-(6-Amino-9H-Purin- 9-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl)Methyl)(3-(7,8-Dichloro-1,2, 3,4-Tetrahydroisoquinolin-4-Yl)Propyl)Amino)Butanoic Acid and Adohcy (Sah)

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Phenylethanolamine N-Methyltransferase (Pnmt) in Complex with (2S)-2-Amino-4-((((2R,5R)-5-(6-Amino-9H-Purin- 9-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl)Methyl)(3-(7,8-Dichloro-1,2, 3,4-Tetrahydroisoquinolin-4-Yl)Propyl)Amino)Butanoic Acid and Adohcy (Sah) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Cl301 b:0.5 occ:1.00	CL1	B:U87301	0.0	0.5	1.0
	C21	B:U87301	1.8	97.1	1.0
	C20	B:U87301	2.8	92.2	1.0
	C22	B:U87301	2.8	97.9	1.0
	CL2	B:U87301	3.5	0.2	1.0
	CZ	B:PHE182	3.6	80.3	1.0
	CE2	B:PHE182	3.7	74.4	1.0
	C19	B:U87301	4.0	87.8	1.0
	C17	B:U87301	4.1	93.9	1.0
	CE1	B:PHE182	4.3	75.8	1.0
	NZ	B:LYS57	4.3	66.2	1.0
	CD2	B:PHE182	4.4	73.7	1.0
	C18	B:U87301	4.6	87.9	1.0
	CG2	B:VAL53	4.9	71.5	1.0
	CE	B:LYS57	4.9	65.1	1.0
	OH	B:TYR40	4.9	77.3	1.0
	CD1	B:PHE182	5.0	74.3	1.0

Chlorine binding site 2 out of 2 in 6ws1

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Chlorine Binding Sites List in 6ws1

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Phenylethanolamine N-Methyltransferase (Pnmt) in Complex with (2S)-2-Amino-4-((((2R,5R)-5-(6-Amino-9H-Purin- 9-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl)Methyl)(3-(7,8-Dichloro-1,2, 3,4-Tetrahydroisoquinolin-4-Yl)Propyl)Amino)Butanoic Acid and Adohcy (Sah)

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Phenylethanolamine N-Methyltransferase (Pnmt) in Complex with (2S)-2-Amino-4-((((2R,5R)-5-(6-Amino-9H-Purin- 9-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl)Methyl)(3-(7,8-Dichloro-1,2, 3,4-Tetrahydroisoquinolin-4-Yl)Propyl)Amino)Butanoic Acid and Adohcy (Sah) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Cl301 b:0.2 occ:1.00	CL2	B:U87301	0.0	0.2	1.0
	C22	B:U87301	1.8	97.9	1.0
	C21	B:U87301	2.8	97.1	1.0
	C17	B:U87301	2.8	93.9	1.0
	C16	B:U87301	2.9	86.1	1.0
	CL1	B:U87301	3.5	0.5	1.0
	CG2	B:VAL269	3.8	0.4	1.0
	OD2	B:ASP267	3.8	0.2	1.0
	C18	B:U87301	3.8	87.9	1.0
	N10	B:U87301	4.0	90.7	1.0
	CG1	B:VAL269	4.0	87.0	1.0
	C20	B:U87301	4.1	92.2	1.0
	CB	B:VAL269	4.2	99.8	1.0
	C19	B:U87301	4.5	87.8	1.0
	CG	B:ASP267	4.8	0.3	1.0
	CE	B:MET258	4.8	0.6	1.0

Reference:

N.Mahmoodi, R.K.Harijan, V.L.Schramm. Transition-State Analogues of Phenylethanolaminen-Methyltransferase. J.Am.Chem.Soc. V. 142 14222 2020.
ISSN: ESSN 1520-5126
PubMed: 32702980
DOI: 10.1021/JACS.0C05446

Page generated: Mon Jul 29 16:52:52 2024

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