Chlorine in PDB 5jad: Compound Binding to Human Lipoprotein-Associated Phospholipase A2 (Lp- PLA2)Discovered Through Fragment Screening

Enzymatic activity of Compound Binding to Human Lipoprotein-Associated Phospholipase A2 (Lp- PLA2)Discovered Through Fragment Screening

All present enzymatic activity of Compound Binding to Human Lipoprotein-Associated Phospholipase A2 (Lp- PLA2)Discovered Through Fragment Screening:
3.1.1.47;

Protein crystallography data

The structure of Compound Binding to Human Lipoprotein-Associated Phospholipase A2 (Lp- PLA2)Discovered Through Fragment Screening, PDB code: 5jad was solved by P.J.Day, A.J.-A.Woolford, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	32.31 / 2.05
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	98.970, 91.029, 51.191, 90.00, 112.05, 90.00
*R / R_free (%)*	24.5 / 29.8

Other elements in 5jad:

The structure of Compound Binding to Human Lipoprotein-Associated Phospholipase A2 (Lp- PLA2)Discovered Through Fragment Screening also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Compound Binding to Human Lipoprotein-Associated Phospholipase A2 (Lp- PLA2)Discovered Through Fragment Screening (pdb code 5jad). 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 Compound Binding to Human Lipoprotein-Associated Phospholipase A2 (Lp- PLA2)Discovered Through Fragment Screening, PDB code: 5jad:

Chlorine binding site 1 out of 1 in 5jad

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Chlorine Binding Sites List in 5jad

Chlorine binding site 1 out of 1 in the Compound Binding to Human Lipoprotein-Associated Phospholipase A2 (Lp- PLA2)Discovered Through Fragment Screening

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Compound Binding to Human Lipoprotein-Associated Phospholipase A2 (Lp- PLA2)Discovered Through Fragment Screening within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl502 b:31.0 occ:1.00	O	A:HOH742	3.3	34.0	1.0
	O	A:HOH724	3.4	40.5	1.0
	N	A:HIS351	3.4	18.6	1.0
	O	A:HOH626	3.6	29.2	1.0
	N	A:PHE322	3.8	22.4	1.0
	CB	A:HIS351	3.8	16.1	1.0
	CA	A:PHE322	3.8	21.4	1.0
	C	A:TYR321	3.9	27.9	1.0
	O	A:TYR321	3.9	30.1	1.0
	CB	A:VAL350	3.9	23.8	1.0
	CB	A:PHE322	4.0	20.2	1.0
	CA	A:VAL350	4.1	19.8	1.0
	CA	A:HIS351	4.2	16.5	1.0
	C	A:VAL350	4.2	20.2	1.0
	CG1	A:VAL350	4.3	25.7	1.0
	CB	A:TYR321	4.4	27.9	1.0
	CD1	A:PHE322	4.7	21.1	1.0
	CA	A:TYR321	4.7	25.6	1.0
	CG	A:PHE322	4.9	19.6	1.0
	OG	A:SER319	4.9	27.2	1.0

Reference:

A.J.Woolford, J.E.Pero, S.Aravapalli, V.Berdini, J.E.Coyle, P.J.Day, A.M.Dodson, P.Grondin, F.P.Holding, L.Y.Lee, P.Li, E.S.Manas, J.Marino, A.C.Martin, B.W.Mccleland, R.L.Mcmenamin, C.W.Murray, C.E.Neipp, L.W.Page, V.K.Patel, F.Potvain, S.Rich, R.A.Rivero, K.Smith, D.O.Somers, L.Trottet, R.Velagaleti, G.Williams, R.Xie. Exploitation of A Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered Through X-Ray Fragment Screening. J.Med.Chem. V. 59 5356 2016.
ISSN: ISSN 0022-2623
PubMed: 27167608
DOI: 10.1021/ACS.JMEDCHEM.6B00212

Page generated: Fri Jul 26 09:52:06 2024

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