Sodium in PDB 3sji: Crystal Structure of CVA16 3C in Complex with Rupintrivir (AG7088)

Enzymatic activity of Crystal Structure of CVA16 3C in Complex with Rupintrivir (AG7088)

All present enzymatic activity of Crystal Structure of CVA16 3C in Complex with Rupintrivir (AG7088):
3.4.22.28;

Protein crystallography data

The structure of Crystal Structure of CVA16 3C in Complex with Rupintrivir (AG7088), PDB code: 3sji was solved by G.Lu, J.Qi, Z.Chen, X.Xu, F.Gao, D.Lin, W.Qian, H.Liu, H.Jiang, J.Yan, G.F.Gao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	28.57 / 1.80
*Space group*	P 4₃
*Cell size a, b, c (Å), α, β, γ (°)*	40.406, 40.406, 98.740, 90.00, 90.00, 90.00
*R / R_free (%)*	17.9 / 21.8

Other elements in 3sji:

The structure of Crystal Structure of CVA16 3C in Complex with Rupintrivir (AG7088) also contains other interesting chemical elements:

Fluorine

(F)

1 atom

Sodium Binding Sites:

The binding sites of Sodium atom in the Crystal Structure of CVA16 3C in Complex with Rupintrivir (AG7088) (pdb code 3sji). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total only one binding site of Sodium was determined in the Crystal Structure of CVA16 3C in Complex with Rupintrivir (AG7088), PDB code: 3sji:

Sodium binding site 1 out of 1 in 3sji

Go back to

Sodium Binding Sites List in 3sji

Sodium binding site 1 out of 1 in the Crystal Structure of CVA16 3C in Complex with Rupintrivir (AG7088)

Mono view

Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Crystal Structure of CVA16 3C in Complex with Rupintrivir (AG7088) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Na191 b:48.8 occ:1.00	O	A:THR46	2.1	20.7	1.0
	O	A:HOH193	2.4	24.4	1.0
	O	A:PRO43	2.5	26.6	1.0
	O	A:HOH370	3.0	34.6	1.0
	C	A:THR46	3.3	21.8	1.0
	C	A:PRO43	3.5	25.4	1.0
	N	A:THR46	3.8	21.4	1.0
	O	A:HOH194	3.9	22.6	1.0
	OG1	A:THR46	4.0	19.5	1.0
	CA	A:THR46	4.1	19.6	1.0
	CA	A:PRO43	4.2	22.4	1.0
	N	A:ILE47	4.3	21.3	1.0
	OD1	A:ASP21	4.3	31.7	1.0
	N	A:GLY44	4.4	22.1	1.0
	N	A:LYS45	4.4	23.7	1.0
	CG2	A:ILE47	4.4	21.6	1.0
	O	A:GLN42	4.4	24.2	1.0
	CA	A:ILE47	4.5	21.4	1.0
	CA	A:GLY44	4.5	30.1	1.0
	N	A:ASP21	4.6	23.6	1.0
	C	A:GLY44	4.6	25.6	1.0
	CB	A:THR20	4.6	19.4	1.0
	CA	A:THR20	4.7	19.1	1.0
	CB	A:THR46	4.7	24.3	1.0
	CG	A:ASP21	4.9	26.4	1.0
	C	A:LYS45	4.9	23.2	1.0

Reference:

G.Lu, J.Qi, Z.Chen, X.Xu, F.Gao, D.Lin, W.Qian, H.Liu, H.Jiang, J.Yan, G.F.Gao. Enterovirus 71 and Coxsackievirus A16 3C Proteases: Binding to Rupintrivir and Their Substrates and Anti-Hand, Foot, and Mouth Disease Virus Drug Design. J.Virol. V. 85 10319 2011.
ISSN: ISSN 0022-538X
PubMed: 21795339
DOI: 10.1128/JVI.00787-11

Page generated: Tue Dec 15 06:24:47 2020

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