Chlorine in PDB 3zeb: A Complex of Glpg with Isocoumarin Inhibitor Covalently Bonded to Serine 201 and Histidine 150

Enzymatic activity of A Complex of Glpg with Isocoumarin Inhibitor Covalently Bonded to Serine 201 and Histidine 150

All present enzymatic activity of A Complex of Glpg with Isocoumarin Inhibitor Covalently Bonded to Serine 201 and Histidine 150:
3.4.21.105;

Protein crystallography data

The structure of A Complex of Glpg with Isocoumarin Inhibitor Covalently Bonded to Serine 201 and Histidine 150, PDB code: 3zeb was solved by K.R.Vinothkumar, O.Voskya, E.V.Kuettler, A.J.Brouwer, R.M.J.Liskamp, S.H.L.Verhelst, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	44.99 / 2.20
*Space group*	H 3 2
*Cell size a, b, c (Å), α, β, γ (°)*	111.109, 111.109, 126.067, 90.00, 90.00, 120.00
*R / R_free (%)*	21.4 / 24.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the A Complex of Glpg with Isocoumarin Inhibitor Covalently Bonded to Serine 201 and Histidine 150 (pdb code 3zeb). 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 A Complex of Glpg with Isocoumarin Inhibitor Covalently Bonded to Serine 201 and Histidine 150, PDB code: 3zeb:

Chlorine binding site 1 out of 1 in 3zeb

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Chlorine Binding Sites List in 3zeb

Chlorine binding site 1 out of 1 in the A Complex of Glpg with Isocoumarin Inhibitor Covalently Bonded to Serine 201 and Histidine 150

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of A Complex of Glpg with Isocoumarin Inhibitor Covalently Bonded to Serine 201 and Histidine 150 within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl402 b:56.2 occ:1.00	O	A:HOH2010	2.9	49.2	1.0
	N	A:PHE146	3.1	50.2	1.0
	CB	A:HIS150	3.5	55.3	1.0
	CA	A:HIS145	3.7	46.3	1.0
	N	A:SER147	3.8	59.3	1.0
	CB	A:HIS145	3.8	45.0	1.0
	CD2	A:PHE146	3.9	65.9	1.0
	C	A:HIS145	3.9	49.5	1.0
	CD2	A:HIS150	3.9	58.6	1.0
	CD2	A:HIS145	4.0	44.2	1.0
	CA	A:PHE146	4.0	57.2	1.0
	CG	A:HIS150	4.0	55.6	1.0
	CB	A:PHE146	4.1	58.4	1.0
	CG	A:HIS145	4.2	42.1	1.0
	C	A:PHE146	4.3	58.1	1.0
	CB	A:SER147	4.4	66.2	1.0
	CG	A:PHE146	4.4	62.5	1.0
	O	A:SER147	4.6	55.0	1.0
	CA	A:SER147	4.6	59.4	1.0
	O	A:GLY198	4.8	42.7	1.0
	CA	A:HIS150	4.8	50.3	1.0
	CE2	A:PHE146	4.9	67.6	1.0
	O	A:MET144	5.0	49.1	1.0

Reference:

O.Vosyka, K.R.Vinothkumar, E.V.Wolf, A.J.Brouwer, R.M.J.Liskamp, S.H.L.Verhelst. Activity-Based Probes For Rhomboid Proteases Discovered in A Mass Spectrometry-Based Assay. Proc.Natl.Acad.Sci.Usa V. 110 2472 2013.
ISSN: ISSN 0027-8424
PubMed: 23359682
DOI: 10.1073/PNAS.1215076110

Page generated: Sun Jul 21 07:59:30 2024

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