Chlorine in PDB 5tg1: 1.40 A Resolution Structure of Norovirus 3CL Protease in Complex with the A M-Chlorophenyl Substituted Macrocyclic Inhibitor (17-Mer)

Enzymatic activity of 1.40 A Resolution Structure of Norovirus 3CL Protease in Complex with the A M-Chlorophenyl Substituted Macrocyclic Inhibitor (17-Mer)

All present enzymatic activity of 1.40 A Resolution Structure of Norovirus 3CL Protease in Complex with the A M-Chlorophenyl Substituted Macrocyclic Inhibitor (17-Mer):
3.4.22.66;

Protein crystallography data

The structure of 1.40 A Resolution Structure of Norovirus 3CL Protease in Complex with the A M-Chlorophenyl Substituted Macrocyclic Inhibitor (17-Mer), PDB code: 5tg1 was solved by S.Lovell, K.P.Battaile, N.Mehzabeen, V.C.Damalanka, Y.Kim, A.C.G.Kankanamalage, K.-O.Chang, W.C.Groutas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	31.83 / 1.40
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	64.397, 36.495, 61.474, 90.00, 112.50, 90.00
*R / R_free (%)*	14.3 / 19.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the 1.40 A Resolution Structure of Norovirus 3CL Protease in Complex with the A M-Chlorophenyl Substituted Macrocyclic Inhibitor (17-Mer) (pdb code 5tg1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the 1.40 A Resolution Structure of Norovirus 3CL Protease in Complex with the A M-Chlorophenyl Substituted Macrocyclic Inhibitor (17-Mer), PDB code: 5tg1:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5tg1

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Chlorine Binding Sites List in 5tg1

Chlorine binding site 1 out of 3 in the 1.40 A Resolution Structure of Norovirus 3CL Protease in Complex with the A M-Chlorophenyl Substituted Macrocyclic Inhibitor (17-Mer)

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 1.40 A Resolution Structure of Norovirus 3CL Protease in Complex with the A M-Chlorophenyl Substituted Macrocyclic Inhibitor (17-Mer) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl201 b:23.8 occ:1.00	O	A:HOH355	3.0	28.9	1.0
	O	A:HOH331	3.0	22.5	1.0
	N	A:LEU113	3.4	18.3	1.0
	NH1	A:ARG112	3.6	32.2	1.0
	CD	A:ARG112	3.8	24.2	1.0
	CA	A:ARG112	4.0	18.8	1.0
	CB	A:LEU113	4.0	19.3	1.0
	C	A:ARG112	4.2	18.7	1.0
	CA	A:LEU113	4.3	17.5	1.0
	O	A:GLY111	4.3	27.3	1.0
	O	A:HOH334	4.6	24.9	1.0
	CZ	A:ARG112	4.6	31.4	1.0
	CB	A:ARG112	4.6	18.4	1.0
	NE	A:ARG112	4.7	28.3	1.0
	O	A:HOH386	4.7	15.0	1.0
	O	A:LEU113	4.7	18.4	1.0
	CG	A:ARG112	4.8	21.3	1.0

Chlorine binding site 2 out of 3 in 5tg1

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Chlorine Binding Sites List in 5tg1

Chlorine binding site 2 out of 3 in the 1.40 A Resolution Structure of Norovirus 3CL Protease in Complex with the A M-Chlorophenyl Substituted Macrocyclic Inhibitor (17-Mer)

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 1.40 A Resolution Structure of Norovirus 3CL Protease in Complex with the A M-Chlorophenyl Substituted Macrocyclic Inhibitor (17-Mer) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl202 b:24.0 occ:1.00	NE	A:ARG8	3.3	10.8	1.0
	NH2	A:ARG8	3.3	12.9	1.0
	OG1	A:THR4	3.4	39.4	1.0
	O	A:HOH398	3.5	21.5	1.0
	N	A:LEU5	3.6	20.4	1.0
	CZ	A:ARG8	3.7	11.2	1.0
	CA	A:LEU5	3.8	18.5	1.0
	C	A:THR4	3.9	24.7	1.0
	CB	A:THR4	3.9	36.7	1.0
	O	A:THR4	4.3	23.4	1.0
	CB	A:LEU5	4.3	22.7	1.0
	CD	A:ARG8	4.4	9.9	1.0
	CA	A:THR4	4.6	31.7	1.0
	OG1	A:THR69	4.6	17.6	1.0
	CD1	A:LEU5	4.7	25.2	1.0

Chlorine binding site 3 out of 3 in 5tg1

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Chlorine Binding Sites List in 5tg1

Chlorine binding site 3 out of 3 in the 1.40 A Resolution Structure of Norovirus 3CL Protease in Complex with the A M-Chlorophenyl Substituted Macrocyclic Inhibitor (17-Mer)

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of 1.40 A Resolution Structure of Norovirus 3CL Protease in Complex with the A M-Chlorophenyl Substituted Macrocyclic Inhibitor (17-Mer) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl203 b:31.1 occ:1.00	CL32	A:V56203	0.0	31.1	1.0
	C31	A:V56203	1.8	27.6	1.0
	C33	A:V56203	2.7	25.2	1.0
	C30	A:V56203	2.8	27.6	1.0
	CG2	A:VAL168	3.7	18.9	1.0
	CG2	A:THR161	3.9	28.3	1.0
	C27	A:V56203	4.0	25.5	1.0
	C29	A:V56203	4.0	26.7	1.0
	CG2	A:THR166	4.2	29.1	1.0
	CB	A:ALA159	4.3	14.6	1.0
	N	A:ALA160	4.3	15.7	1.0
	N	A:THR161	4.4	21.2	1.0
	CD1	A:ILE109	4.4	20.8	1.0
	C	A:ALA160	4.4	19.0	1.0
	CA	A:ALA160	4.4	17.4	1.0
	C28	A:V56203	4.5	26.1	1.0
	C	A:ALA159	4.6	14.0	1.0
	O	A:THR166	4.7	21.0	1.0
	CB	A:VAL168	4.9	17.2	1.0
	CB	A:THR166	4.9	27.5	1.0
	O	A:ALA160	4.9	19.4	1.0
	CA	A:THR161	5.0	25.4	1.0
	O	A:ALA159	5.0	13.6	1.0

Reference:

V.C.Damalanka, Y.Kim, A.C.Galasiti Kankanamalage, G.H.Lushington, N.Mehzabeen, K.P.Battaile, S.Lovell, K.O.Chang, W.C.Groutas. Design, Synthesis, and Evaluation of A Novel Series of Macrocyclic Inhibitors of Norovirus 3CL Protease. Eur J Med Chem V. 127 41 2016.
ISSN: ISSN 1768-3254
PubMed: 28038326
DOI: 10.1016/J.EJMECH.2016.12.033

Page generated: Fri Jul 26 17:27:12 2024

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