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Chlorine in PDB 5jat: Exploitation of A Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-Pla2) Discovered Through X-Ray Fragment Screening

Enzymatic activity of Exploitation of A Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-Pla2) Discovered Through X-Ray Fragment Screening

All present enzymatic activity of Exploitation of A Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-Pla2) Discovered Through X-Ray Fragment Screening:
3.1.1.47;

Protein crystallography data

The structure of Exploitation of A Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-Pla2) Discovered Through X-Ray Fragment Screening, PDB code: 5jat was solved by P.J.Day, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.86 / 2.04
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 100.060, 91.067, 51.442, 90.00, 111.72, 90.00
R / Rfree (%) 14 / 19.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Exploitation of A Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-Pla2) Discovered Through X-Ray Fragment Screening (pdb code 5jat). 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 Exploitation of A Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-Pla2) Discovered Through X-Ray Fragment Screening, PDB code: 5jat:

Chlorine binding site 1 out of 1 in 5jat

Go back to Chlorine Binding Sites List in 5jat
Chlorine binding site 1 out of 1 in the Exploitation of A Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-Pla2) Discovered Through X-Ray Fragment Screening


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Exploitation of A Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-Pla2) Discovered Through X-Ray Fragment Screening within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:33.3
occ:1.00
O A:HOH1167 2.9 44.3 1.0
N A:HIS351 3.2 15.8 1.0
N A:PHE322 3.6 20.8 1.0
CA A:PHE322 3.7 18.5 1.0
CB A:HIS351 3.7 14.5 1.0
O A:HOH711 3.8 19.2 1.0
CB A:VAL350 3.8 19.8 1.0
C A:TYR321 3.9 23.1 1.0
CB A:PHE322 3.9 18.1 1.0
CA A:VAL350 3.9 15.7 1.0
O A:TYR321 4.1 22.0 1.0
C A:VAL350 4.1 17.8 1.0
CA A:HIS351 4.1 14.6 1.0
CB A:TYR321 4.2 23.1 1.0
CG1 A:VAL350 4.3 20.8 1.0
O A:HOH873 4.5 56.4 1.0
CD1 A:PHE322 4.5 19.9 1.0
CA A:TYR321 4.6 19.8 1.0
CG A:PHE322 4.7 18.0 1.0
OG A:SER319 4.8 17.2 1.0
CG A:HIS351 4.9 16.0 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: Sat Dec 12 11:52:42 2020

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