Chlorine in PDB 7h51: Group Deposition For Crystallographic Fragment Screening of Coxsackievirus A16 (G-10) 2A Protease -- Crystal Structure of Coxsackievirus A16 (G-10) 2A Protease in Complex with Z1198183601 (A71EV2A-X1180)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Coxsackievirus A16 (G-10) 2A Protease -- Crystal Structure of Coxsackievirus A16 (G-10) 2A Protease in Complex with Z1198183601 (A71EV2A-X1180)

All present enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Coxsackievirus A16 (G-10) 2A Protease -- Crystal Structure of Coxsackievirus A16 (G-10) 2A Protease in Complex with Z1198183601 (A71EV2A-X1180):
3.4.22.29;

Protein crystallography data

The structure of Group Deposition For Crystallographic Fragment Screening of Coxsackievirus A16 (G-10) 2A Protease -- Crystal Structure of Coxsackievirus A16 (G-10) 2A Protease in Complex with Z1198183601 (A71EV2A-X1180), PDB code: 7h51 was solved by R.M.Lithgo, M.Fairhead, L.Koekemoer, B.H.Balcomb, E.Capkin, A.V.Chandran, M.Golding, A.S.Godoy, J.C.Aschenbrenner, P.G.Marples, X.Ni, W.Thompson, C.W.E.Tomlinson, C.Wild, M.Winokan, M.-A.E.Xavier, D.Fearon, F.Von Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	43.00 / 1.05
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	86.206, 56.741, 64.513, 90, 94.68, 90
*R / R_free (%)*	17.5 / 19.2

Other elements in 7h51:

Zinc

(Zn)

2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Group Deposition For Crystallographic Fragment Screening of Coxsackievirus A16 (G-10) 2A Protease -- Crystal Structure of Coxsackievirus A16 (G-10) 2A Protease in Complex with Z1198183601 (A71EV2A-X1180) (pdb code 7h51). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Group Deposition For Crystallographic Fragment Screening of Coxsackievirus A16 (G-10) 2A Protease -- Crystal Structure of Coxsackievirus A16 (G-10) 2A Protease in Complex with Z1198183601 (A71EV2A-X1180), PDB code: 7h51:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7h51

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Chlorine Binding Sites List in 7h51

Chlorine binding site 1 out of 2 in the Group Deposition For Crystallographic Fragment Screening of Coxsackievirus A16 (G-10) 2A Protease -- Crystal Structure of Coxsackievirus A16 (G-10) 2A Protease in Complex with Z1198183601 (A71EV2A-X1180)

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Group Deposition For Crystallographic Fragment Screening of Coxsackievirus A16 (G-10) 2A Protease -- Crystal Structure of Coxsackievirus A16 (G-10) 2A Protease in Complex with Z1198183601 (A71EV2A-X1180) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl203 b:31.4 occ:0.64	CL	A:T0O203	0.0	31.4	0.6
	C	A:T0O203	1.7	19.2	0.6
	N1	A:T0O203	2.7	17.4	0.6
	C1	A:T0O203	2.8	17.7	0.6
	C1	A:GOL201	3.3	16.5	0.6
	O	A:PHE83	3.4	18.1	1.0
	C2	A:GOL201	3.5	15.5	0.6
	O1	A:GOL201	3.7	16.0	0.6
	CA	A:VAL84	3.8	13.2	1.0
	C2	A:T0O203	3.8	17.2	0.6
	C3	A:GOL201	3.9	16.3	0.6
	N	A:T0O203	3.9	16.8	0.6
	OE2	A:GLU85	4.0	15.7	0.6
	CG2	A:ILE82	4.0	19.8	1.0
	CG2	A:VAL84	4.0	13.2	1.0
	CG1	A:VAL84	4.1	12.9	1.0
	CB	A:VAL84	4.2	12.7	1.0
	CD2	A:LEU100	4.2	12.3	1.0
	C	A:PHE83	4.3	16.1	1.0
	O3	A:GOL201	4.4	17.4	0.6
	CD1	A:LEU100	4.4	14.2	1.0
	N	A:VAL84	4.5	13.4	1.0
	O	A:HOH347	4.8	20.7	0.6
	OG1	A:THR126	4.8	10.3	1.0
	N	A:GLU85	4.8	12.6	0.6
	O2	A:GOL201	4.8	16.6	0.6
	C	A:VAL84	4.9	12.9	1.0
	CD2	A:LEU98	5.0	13.4	1.0
	CG	A:LEU100	5.0	11.4	1.0

Chlorine binding site 2 out of 2 in 7h51

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Chlorine Binding Sites List in 7h51

Chlorine binding site 2 out of 2 in the Group Deposition For Crystallographic Fragment Screening of Coxsackievirus A16 (G-10) 2A Protease -- Crystal Structure of Coxsackievirus A16 (G-10) 2A Protease in Complex with Z1198183601 (A71EV2A-X1180)

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Group Deposition For Crystallographic Fragment Screening of Coxsackievirus A16 (G-10) 2A Protease -- Crystal Structure of Coxsackievirus A16 (G-10) 2A Protease in Complex with Z1198183601 (A71EV2A-X1180) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Cl202 b:21.5 occ:0.58	CL	B:T0O202	0.0	21.5	0.6
	C	B:T0O202	1.7	23.7	0.6
	N1	B:T0O202	2.7	23.2	0.6
	OG	B:SER105	2.8	18.3	0.6
	C1	B:T0O202	2.8	23.7	0.6
	O	B:GLU106	3.2	12.8	1.0
	C	B:THR126	3.3	13.8	1.0
	O	B:THR126	3.4	12.8	1.0
	N	B:GLY127	3.5	15.7	1.0
	SG	B:CYS110	3.7	11.8	1.0
	C2	B:T0O202	3.8	24.0	0.6
	C	B:GLU106	3.8	13.5	1.0
	CB	B:SER105	3.9	15.7	0.6
	CA	B:THR126	3.9	12.8	1.0
	N	B:T0O202	3.9	24.4	0.6
	CG1	B:VAL124	3.9	9.4	1.0
	CA	B:GLY127	4.0	18.9	1.0
	N	B:THR126	4.0	11.5	1.0
	CA	B:PRO107	4.1	13.9	1.0
	O	B:HOH424	4.2	37.0	1.0
	O	B:PRO107	4.2	13.2	1.0
	N	B:PRO107	4.3	14.0	1.0
	C	B:SER125	4.4	10.9	1.0
	N	B:GLU106	4.4	12.2	1.0
	C	B:PRO107	4.5	13.4	1.0
	N	B:CYS110	4.5	9.4	1.0
	O	B:SER125	4.5	12.2	1.0
	C	B:SER105	4.7	15.0	0.6
	CA	B:GLU106	4.7	13.7	1.0
	CA	B:SER105	4.7	15.3	0.6
	CB	B:ASP109	4.8	10.0	1.0
	O	B:HOH460	4.9	21.8	1.0
	CB	B:CYS110	4.9	10.1	1.0
	CA	B:CYS110	5.0	9.6	1.0
	O	B:HOH485	5.0	23.0	1.0

Reference:

R.M.Lithgo, M.Fairhead, L.Koekemoer, B.H.Balcomb, E.Capkin, A.V.Chandran, M.Golding, A.S.Godoy, J.C.Aschenbrenner, P.G.Marples, X.Ni, W.Thompson, C.W.E.Tomlinson, C.Wild, M.Winokan, M.-A.E.Xavier, D.Fearon, F.Von Delft. Group Deposition For Crystallographic Fragment Screening of Coxsackievirus A16 (G-10) 2A Protease To Be Published.

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