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Calcium in PDB 2qwk: The X-Ray Structure of A Complex of 5-N-Acetyl-5-Amino-3-(1- Ethylpropoxy)-1-Cyclohexene-1-Carboxylic Acid (GS4071) and Wildtype 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 Wildtype 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 Wildtype 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 Wildtype Tern N9 Influenza Virus Neuraminidase, PDB code: 2qwk 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 (°) 180.950, 180.950, 180.950, 90.00, 90.00, 90.00
R / Rfree (%) 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 Wildtype Tern N9 Influenza Virus Neuraminidase (pdb code 2qwk). 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 Wildtype Tern N9 Influenza Virus Neuraminidase, PDB code: 2qwk:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 2qwk

Go back to Calcium Binding Sites List in 2qwk
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 Wildtype 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 Wildtype Tern N9 Influenza Virus Neuraminidase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca999

b:23.2
occ:1.00
O A:GLY297 2.4 24.3 1.0
O A:ASP293 2.5 22.5 1.0
O A:HOH1088G 2.5 29.9 1.0
O A:ASN347 2.6 24.9 1.0
O A:HOH1007W 2.7 17.8 1.0
OD2 A:ASP324 2.7 20.9 1.0
C A:GLY297 3.6 24.3 1.0
CG A:ASP324 3.6 21.1 1.0
C A:ASP293 3.6 22.3 1.0
C A:ASN347 3.8 24.7 1.0
O A:HOH1219K 3.9 34.5 1.0
CA A:GLY348 4.1 23.1 1.0
CA A:ASN294 4.1 23.8 1.0
O A:HOH1006W 4.1 14.5 1.0
CB A:ASP324 4.2 20.9 1.0
O A:ASN294 4.3 24.9 1.0
N A:ASN294 4.3 22.7 1.0
C A:ASN294 4.3 24.4 1.0
N A:SER298 4.4 23.9 1.0
OD1 A:ASP324 4.4 21.0 1.0
N A:GLY348 4.4 23.9 1.0
CA A:SER298 4.5 23.5 1.0
CA A:GLY297 4.5 24.9 1.0
N A:GLY297 4.5 25.6 1.0
CA A:ASP293 4.7 22.0 1.0
N A:ASP293 4.7 21.6 1.0
O A:ASN344 4.8 27.9 1.0
CB A:ASP293 4.9 22.0 1.0
N A:ASN347 4.9 25.6 1.0
OG A:SER298 4.9 22.9 1.0
C A:GLN296 4.9 26.0 1.0

Calcium binding site 2 out of 2 in 2qwk

Go back to Calcium Binding Sites List in 2qwk
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 Wildtype 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 Wildtype Tern N9 Influenza Virus Neuraminidase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca998

b:21.2
occ:0.25
O A:HOH1053W 3.4 32.1 1.0
O A:HOH1316Q 4.7 90.0 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: Sat Dec 12 03:51:35 2020

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