Calcium in PDB 2qwh: The X-Ray Structure of A Complex of 5-N-Acetyl-5-Amino-3-(1- Ethylpropoxy)-1-Cyclohexene-1-Carboxylic Acid (GS4071) and A Drug Resistant Variant R292K of Tern N9 Influenza Virus Neuraminidase

Enzymatic activity of The X-Ray Structure of A Complex of 5-N-Acetyl-5-Amino-3-(1- Ethylpropoxy)-1-Cyclohexene-1-Carboxylic Acid (GS4071) and A Drug Resistant Variant R292K of Tern N9 Influenza Virus Neuraminidase

All present enzymatic activity of The X-Ray Structure of A Complex of 5-N-Acetyl-5-Amino-3-(1- Ethylpropoxy)-1-Cyclohexene-1-Carboxylic Acid (GS4071) and A Drug Resistant Variant R292K of Tern N9 Influenza Virus Neuraminidase:
3.2.1.18;

Protein crystallography data

The structure of The X-Ray Structure of A Complex of 5-N-Acetyl-5-Amino-3-(1- Ethylpropoxy)-1-Cyclohexene-1-Carboxylic Acid (GS4071) and A Drug Resistant Variant R292K of Tern N9 Influenza Virus Neuraminidase, PDB code: 2qwh was solved by J.N.Varghese, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	6.00 / 1.80
*Space group*	I 4 3 2
*Cell size a, b, c (Å), α, β, γ (°)*	180.980, 180.980, 180.980, 90.00, 90.00, 90.00
*R / R_free (%)*	17.2 / n/a

Calcium Binding Sites:

The binding sites of Calcium atom in the The X-Ray Structure of A Complex of 5-N-Acetyl-5-Amino-3-(1- Ethylpropoxy)-1-Cyclohexene-1-Carboxylic Acid (GS4071) and A Drug Resistant Variant R292K of Tern N9 Influenza Virus Neuraminidase (pdb code 2qwh). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the The X-Ray Structure of A Complex of 5-N-Acetyl-5-Amino-3-(1- Ethylpropoxy)-1-Cyclohexene-1-Carboxylic Acid (GS4071) and A Drug Resistant Variant R292K of Tern N9 Influenza Virus Neuraminidase, PDB code: 2qwh:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 2qwh

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Calcium Binding Sites List in 2qwh

Calcium binding site 1 out of 2 in the The X-Ray Structure of A Complex of 5-N-Acetyl-5-Amino-3-(1- Ethylpropoxy)-1-Cyclohexene-1-Carboxylic Acid (GS4071) and A Drug Resistant Variant R292K of Tern N9 Influenza Virus Neuraminidase

Mono view

Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of The X-Ray Structure of A Complex of 5-N-Acetyl-5-Amino-3-(1- Ethylpropoxy)-1-Cyclohexene-1-Carboxylic Acid (GS4071) and A Drug Resistant Variant R292K of Tern N9 Influenza Virus Neuraminidase within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Ca999 b:19.8 occ:1.00	O	A:GLY297	2.4	19.6	1.0
	O	A:ASP293	2.4	19.0	1.0
	O	A:HOH1089G	2.7	18.9	1.0
	O	A:ASN347	2.7	21.3	1.0
	OD2	A:ASP324	2.7	15.5	1.0
	O	A:HOH1007W	2.9	15.1	1.0
	CG	A:ASP324	3.5	16.1	1.0
	C	A:GLY297	3.5	20.0	1.0
	C	A:ASP293	3.6	18.6	1.0
	C	A:ASN347	3.9	21.0	1.0
	O	A:HOH1006W	4.0	7.9	1.0
	O	A:HOH1219K	4.0	34.1	1.0
	O	A:ASN294	4.1	21.2	1.0
	CA	A:GLY348	4.1	18.5	1.0
	CA	A:ASN294	4.1	20.3	1.0
	CB	A:ASP324	4.2	16.0	1.0
	C	A:ASN294	4.3	20.9	1.0
	OD1	A:ASP324	4.3	14.9	1.0
	N	A:ASN294	4.3	18.9	1.0
	N	A:SER298	4.4	19.5	1.0
	N	A:GLY297	4.4	21.8	1.0
	N	A:GLY348	4.5	19.8	1.0
	CA	A:GLY297	4.5	20.7	1.0
	CA	A:SER298	4.5	19.0	1.0
	CA	A:ASP293	4.7	18.3	1.0
	N	A:ASP293	4.7	17.7	1.0
	C	A:GLN296	4.9	22.5	1.0
	CB	A:ASP293	4.9	18.3	1.0
	OG	A:SER298	4.9	18.3	1.0
	N	A:ASN347	5.0	22.6	1.0

Calcium binding site 2 out of 2 in 2qwh

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Calcium Binding Sites List in 2qwh

Calcium binding site 2 out of 2 in the The X-Ray Structure of A Complex of 5-N-Acetyl-5-Amino-3-(1- Ethylpropoxy)-1-Cyclohexene-1-Carboxylic Acid (GS4071) and A Drug Resistant Variant R292K of Tern N9 Influenza Virus Neuraminidase

Mono view

Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of The X-Ray Structure of A Complex of 5-N-Acetyl-5-Amino-3-(1- Ethylpropoxy)-1-Cyclohexene-1-Carboxylic Acid (GS4071) and A Drug Resistant Variant R292K of Tern N9 Influenza Virus Neuraminidase within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Ca989 b:14.0 occ:0.25	O	A:HOH1306P	2.3	49.1	1.0
	O	A:HOH1053W	3.2	23.0	1.0
	O	A:HOH1317Q	3.9	0.8	1.0

Reference:

J.N.Varghese, P.W.Smith, S.L.Sollis, T.J.Blick, A.Sahasrabudhe, J.L.Mckimm-Breschkin, P.M.Colman. Drug Design Against A Shifting Target: A Structural Basis For Resistance to Inhibitors in A Variant of Influenza Virus Neuraminidase. Structure V. 6 735 1998.
ISSN: ISSN 0969-2126
PubMed: 9655825
DOI: 10.1016/S0969-2126(98)00075-6

Page generated: Fri Jul 12 15:43:42 2024

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