Chlorine in PDB 4d3u: Structure of Bacillus Subtilis Nitric Oxide Synthase H128S in Complex with N-{3-[(1S)-2-(3-{(Z)-[Amino(Thiophen-2-Yl) Methylidene]Amino}Phenoxy)-1-Hydroxyethyl]Phenyl} Thiophene-2-Carboximidamide

Enzymatic activity of Structure of Bacillus Subtilis Nitric Oxide Synthase H128S in Complex with N-{3-[(1S)-2-(3-{(Z)-[Amino(Thiophen-2-Yl) Methylidene]Amino}Phenoxy)-1-Hydroxyethyl]Phenyl} Thiophene-2-Carboximidamide

All present enzymatic activity of Structure of Bacillus Subtilis Nitric Oxide Synthase H128S in Complex with N-{3-[(1S)-2-(3-{(Z)-[Amino(Thiophen-2-Yl) Methylidene]Amino}Phenoxy)-1-Hydroxyethyl]Phenyl} Thiophene-2-Carboximidamide:
1.14.13.165;

Protein crystallography data

The structure of Structure of Bacillus Subtilis Nitric Oxide Synthase H128S in Complex with N-{3-[(1S)-2-(3-{(Z)-[Amino(Thiophen-2-Yl) Methylidene]Amino}Phenoxy)-1-Hydroxyethyl]Phenyl} Thiophene-2-Carboximidamide, PDB code: 4d3u was solved by J.K.Holden, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	29.417 / 1.98
*Space group*	P 2₁ 2₁ 2
*Cell size a, b, c (Å), α, β, γ (°)*	80.930, 94.730, 62.030, 90.00, 90.00, 90.00
*R / R_free (%)*	16.62 / 20.83

Other elements in 4d3u:

The structure of Structure of Bacillus Subtilis Nitric Oxide Synthase H128S in Complex with N-{3-[(1S)-2-(3-{(Z)-[Amino(Thiophen-2-Yl) Methylidene]Amino}Phenoxy)-1-Hydroxyethyl]Phenyl} Thiophene-2-Carboximidamide also contains other interesting chemical elements:

Iron

(Fe)

1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Bacillus Subtilis Nitric Oxide Synthase H128S in Complex with N-{3-[(1S)-2-(3-{(Z)-[Amino(Thiophen-2-Yl) Methylidene]Amino}Phenoxy)-1-Hydroxyethyl]Phenyl} Thiophene-2-Carboximidamide (pdb code 4d3u). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Structure of Bacillus Subtilis Nitric Oxide Synthase H128S in Complex with N-{3-[(1S)-2-(3-{(Z)-[Amino(Thiophen-2-Yl) Methylidene]Amino}Phenoxy)-1-Hydroxyethyl]Phenyl} Thiophene-2-Carboximidamide, PDB code: 4d3u:

Chlorine binding site 1 out of 1 in 4d3u

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Chlorine Binding Sites List in 4d3u

Chlorine binding site 1 out of 1 in the Structure of Bacillus Subtilis Nitric Oxide Synthase H128S in Complex with N-{3-[(1S)-2-(3-{(Z)-[Amino(Thiophen-2-Yl) Methylidene]Amino}Phenoxy)-1-Hydroxyethyl]Phenyl} Thiophene-2-Carboximidamide

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Bacillus Subtilis Nitric Oxide Synthase H128S in Complex with N-{3-[(1S)-2-(3-{(Z)-[Amino(Thiophen-2-Yl) Methylidene]Amino}Phenoxy)-1-Hydroxyethyl]Phenyl} Thiophene-2-Carboximidamide within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl903 b:48.1 occ:1.00	OH	A:TYR239	3.1	33.0	1.0
	NE2	A:GLN129	3.3	35.9	1.0
	O	A:POL909	3.3	64.5	1.0
	O	A:HOH2048	3.4	47.9	1.0
	ND2	A:ASN248	3.5	27.3	1.0
	C1	A:POL909	3.5	58.2	1.0
	O	A:HOH2046	3.5	43.6	1.0
	CE1	A:TYR239	3.6	28.0	1.0
	CZ	A:TYR239	3.8	28.1	1.0
	OD1	A:ASN248	3.9	27.5	1.0
	OH	A:TYR213	4.0	31.1	1.0
	CG	A:ASN248	4.1	28.7	1.0
	CD	A:GLN129	4.1	38.1	1.0
	OE1	A:GLN129	4.2	35.9	1.0
	C16	A:RFQ904	4.4	45.2	1.0
	C17	A:RFQ904	4.6	50.5	1.0
	OE1	A:GLU243	4.7	36.9	1.0
	CD1	A:TYR239	4.9	30.4	1.0
	C2	A:POL909	4.9	42.3	1.0
	CB	A:PRO216	4.9	33.1	1.0
	C15	A:RFQ904	5.0	45.5	1.0
	NE1	A:TRP212	5.0	26.5	1.0

Reference:

J.K.Holden, S.Kang, S.A.Hollingsworth, H.Li, N.Lim, S.Chen, H.Huang, F.Xue, W.Tang, R.B.Silverman, T.L.Poulos. Structure-Based Design of Bacterial Nitric Oxide Synthase Inhibitors. J.Med.Chem. V. 58 994 2015.
ISSN: ISSN 0022-2623
PubMed: 25522110
DOI: 10.1021/JM501723P

Page generated: Sun Jul 21 11:45:29 2024

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