Chlorine in PDB 5nn0: Crystal Structure of Hubche with N-((1-(2,3-Dihydro-1H-Inden-2-Yl) Piperidin-3-Yl)Methyl)-N-(2-(Dimethylamino)Ethyl)-2-Naphthamide.

Enzymatic activity of Crystal Structure of Hubche with N-((1-(2,3-Dihydro-1H-Inden-2-Yl) Piperidin-3-Yl)Methyl)-N-(2-(Dimethylamino)Ethyl)-2-Naphthamide.

All present enzymatic activity of Crystal Structure of Hubche with N-((1-(2,3-Dihydro-1H-Inden-2-Yl) Piperidin-3-Yl)Methyl)-N-(2-(Dimethylamino)Ethyl)-2-Naphthamide.:
3.1.1.8;

Protein crystallography data

The structure of Crystal Structure of Hubche with N-((1-(2,3-Dihydro-1H-Inden-2-Yl) Piperidin-3-Yl)Methyl)-N-(2-(Dimethylamino)Ethyl)-2-Naphthamide., PDB code: 5nn0 was solved by N.Coquelle, B.Brus, J.P.Colletier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	47.83 / 2.10
*Space group*	I 4 2 2
*Cell size a, b, c (Å), α, β, γ (°)*	154.970, 154.970, 126.680, 90.00, 90.00, 90.00
*R / R_free (%)*	16.9 / 20.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Hubche with N-((1-(2,3-Dihydro-1H-Inden-2-Yl) Piperidin-3-Yl)Methyl)-N-(2-(Dimethylamino)Ethyl)-2-Naphthamide. (pdb code 5nn0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Hubche with N-((1-(2,3-Dihydro-1H-Inden-2-Yl) Piperidin-3-Yl)Methyl)-N-(2-(Dimethylamino)Ethyl)-2-Naphthamide., PDB code: 5nn0:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5nn0

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Chlorine Binding Sites List in 5nn0

Chlorine binding site 1 out of 3 in the Crystal Structure of Hubche with N-((1-(2,3-Dihydro-1H-Inden-2-Yl) Piperidin-3-Yl)Methyl)-N-(2-(Dimethylamino)Ethyl)-2-Naphthamide.

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 Hubche with N-((1-(2,3-Dihydro-1H-Inden-2-Yl) Piperidin-3-Yl)Methyl)-N-(2-(Dimethylamino)Ethyl)-2-Naphthamide. within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl621 b:70.2 occ:1.00	O	A:HOH951	3.0	50.1	1.0
	OG1	A:THR512	3.3	38.4	1.0
	O	A:HOH995	3.6	39.5	1.0
	O	A:HOH941	3.9	45.3	1.0
	CB	A:THR512	4.0	33.8	1.0
	CG2	A:THR512	4.5	29.5	1.0
	CE	A:LYS513	4.6	55.0	1.0
	CD	A:LYS513	4.6	41.6	1.0
	NZ	A:LYS513	4.9	64.3	1.0

Chlorine binding site 2 out of 3 in 5nn0

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Chlorine Binding Sites List in 5nn0

Chlorine binding site 2 out of 3 in the Crystal Structure of Hubche with N-((1-(2,3-Dihydro-1H-Inden-2-Yl) Piperidin-3-Yl)Methyl)-N-(2-(Dimethylamino)Ethyl)-2-Naphthamide.

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 Hubche with N-((1-(2,3-Dihydro-1H-Inden-2-Yl) Piperidin-3-Yl)Methyl)-N-(2-(Dimethylamino)Ethyl)-2-Naphthamide. within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl622 b:79.2 occ:1.00	NH1	A:ARG265	3.3	57.1	1.0
	O	A:HOH986	3.4	66.9	1.0
	NE	A:ARG265	3.5	58.4	1.0
	CZ	A:ARG265	3.9	64.1	1.0
	CA	A:ARG40	4.3	52.0	1.0
	CB	A:ARG40	4.4	53.2	1.0
	N	A:ARG40	4.5	49.8	1.0
	CG	A:LYS262	4.6	62.0	1.0
	CD	A:ARG265	4.7	46.7	1.0
	CB	A:ARG265	4.8	43.6	1.0
	C	A:GLY39	4.9	47.0	1.0
	O	A:GLY39	4.9	48.8	1.0

Chlorine binding site 3 out of 3 in 5nn0

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Chlorine Binding Sites List in 5nn0

Chlorine binding site 3 out of 3 in the Crystal Structure of Hubche with N-((1-(2,3-Dihydro-1H-Inden-2-Yl) Piperidin-3-Yl)Methyl)-N-(2-(Dimethylamino)Ethyl)-2-Naphthamide.

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Hubche with N-((1-(2,3-Dihydro-1H-Inden-2-Yl) Piperidin-3-Yl)Methyl)-N-(2-(Dimethylamino)Ethyl)-2-Naphthamide. within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl623 b:85.2 occ:1.00	NE	A:ARG347	3.6	57.3	1.0
	NE2	A:GLN351	3.9	52.5	1.0
	NH1	A:ARG347	3.9	64.8	1.0
	OE1	A:GLN351	4.2	57.4	1.0
	CZ	A:ARG347	4.3	62.9	1.0
	CD	A:GLN351	4.4	55.1	1.0
	CD	A:ARG347	4.7	56.4	1.0

Reference:

U.Kosak, B.Brus, D.Knez, S.Zakelj, J.Trontelj, A.Pislar, R.Sink, M.Jukic, M.Zivin, A.Podkowa, F.Nachon, X.Brazzolotto, J.Stojan, J.Kos, N.Coquelle, K.Salat, J.P.Colletier, S.Gobec. The Magic of Crystal Structure-Based Inhibitor Optimization: Development of A Butyrylcholinesterase Inhibitor with Picomolar Affinity and in Vivo Activity. J. Med. Chem. V. 61 119 2018.
ISSN: ISSN 1520-4804
PubMed: 29227101
DOI: 10.1021/ACS.JMEDCHEM.7B01086

Page generated: Fri Jul 26 13:42:50 2024

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