Chlorine in PDB 3ruo: Complex Structure of Hevb EV93 Main Protease 3C with Rupintrivir (AG7088)

Enzymatic activity of Complex Structure of Hevb EV93 Main Protease 3C with Rupintrivir (AG7088)

All present enzymatic activity of Complex Structure of Hevb EV93 Main Protease 3C with Rupintrivir (AG7088):
3.4.22.28;

Protein crystallography data

The structure of Complex Structure of Hevb EV93 Main Protease 3C with Rupintrivir (AG7088), PDB code: 3ruo was solved by Z.Kaczmarska, R.Janowski, L.Costenaro, B.Coutard, H.Norder, B.Canard, M.Coll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	30.00 / 1.50
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	38.995, 63.911, 66.357, 90.00, 90.43, 90.00
*R / R_free (%)*	16.6 / 19.8

Other elements in 3ruo:

The structure of Complex Structure of Hevb EV93 Main Protease 3C with Rupintrivir (AG7088) also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Magnesium	(Mg)	2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Complex Structure of Hevb EV93 Main Protease 3C with Rupintrivir (AG7088) (pdb code 3ruo). 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 Complex Structure of Hevb EV93 Main Protease 3C with Rupintrivir (AG7088), PDB code: 3ruo:

Chlorine binding site 1 out of 1 in 3ruo

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Chlorine Binding Sites List in 3ruo

Chlorine binding site 1 out of 1 in the Complex Structure of Hevb EV93 Main Protease 3C with Rupintrivir (AG7088)

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Complex Structure of Hevb EV93 Main Protease 3C with Rupintrivir (AG7088) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Cl192 b:17.7 occ:1.00	O	B:HOH243	3.1	23.8	1.0
	ND2	B:ASN78	3.2	18.4	1.0
	CA	B:GLY55	3.7	15.6	1.0
	CB	B:ASN78	3.7	14.2	1.0
	CD2	B:LEU57	3.8	17.3	1.0
	C	B:GLY55	3.9	15.3	1.0
	CG	B:ASN78	4.0	17.4	1.0
	N	B:VAL56	4.1	14.8	1.0
	CG	B:LEU57	4.2	17.7	1.0
	O	B:VAL56	4.3	16.6	1.0
	C	B:VAL56	4.4	15.4	1.0
	O	B:GLY55	4.4	14.9	1.0
	N	B:LEU57	4.6	14.9	1.0
	CA	B:LEU57	4.8	16.3	1.0
	N	B:GLY55	4.8	15.2	1.0
	O	B:HOH255	4.9	18.9	1.0
	CA	B:VAL56	4.9	14.9	1.0

Reference:

L.Costenaro, Z.Kaczmarska, C.Arnan, R.Janowski, B.Coutard, M.Sola, A.E.Gorbalenya, H.Norder, B.Canard, M.Coll. Structural Basis For Antiviral Inhibition of the Main Protease, 3C, From Human Enterovirus 93. J.Virol. V. 85 10764 2011.
ISSN: ISSN 0022-538X
PubMed: 21835784
DOI: 10.1128/JVI.05062-11

Page generated: Sun Jul 21 03:59:15 2024

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