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

Go back to

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

Go back to

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

Go back to

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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0

	© Copyright 2008-2020 by atomistry.com
Home \| Site Map \| Copyright \| Contact us \| Privacy