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Chlorine in PDB 6yxi: Structure of Notum in Complex with A 1-(3-Chlorophenyl)-2,5-Dimethyl- 1H-Pyrrole-3-Carboxylic Acid Inhibitor

Enzymatic activity of Structure of Notum in Complex with A 1-(3-Chlorophenyl)-2,5-Dimethyl- 1H-Pyrrole-3-Carboxylic Acid Inhibitor

All present enzymatic activity of Structure of Notum in Complex with A 1-(3-Chlorophenyl)-2,5-Dimethyl- 1H-Pyrrole-3-Carboxylic Acid Inhibitor:
3.1.1.98;

Protein crystallography data

The structure of Structure of Notum in Complex with A 1-(3-Chlorophenyl)-2,5-Dimethyl- 1H-Pyrrole-3-Carboxylic Acid Inhibitor, PDB code: 6yxi was solved by L.Vecchia, E.Y.Jones, R.R.Ruza, J.Hillier, Y.Zhao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 52.95 / 1.34
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 59.520, 72.160, 77.930, 90.00, 90.00, 90.00
R / Rfree (%) 15.9 / 18.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Notum in Complex with A 1-(3-Chlorophenyl)-2,5-Dimethyl- 1H-Pyrrole-3-Carboxylic Acid Inhibitor (pdb code 6yxi). 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 Structure of Notum in Complex with A 1-(3-Chlorophenyl)-2,5-Dimethyl- 1H-Pyrrole-3-Carboxylic Acid Inhibitor, PDB code: 6yxi:

Chlorine binding site 1 out of 1 in 6yxi

Go back to Chlorine Binding Sites List in 6yxi
Chlorine binding site 1 out of 1 in the Structure of Notum in Complex with A 1-(3-Chlorophenyl)-2,5-Dimethyl- 1H-Pyrrole-3-Carboxylic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Notum in Complex with A 1-(3-Chlorophenyl)-2,5-Dimethyl- 1H-Pyrrole-3-Carboxylic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1501

b:30.6
occ:1.00
 CL A:PZ81501 0.0 30.6 1.0
C A:PZ81501 1.7 27.2 1.0
C1 A:PZ81501 2.7 28.7 1.0
C12 A:PZ81501 2.7 25.5 1.0
O A:LEU269 3.0 20.1 1.0
CE1 A:PHE320 3.6 22.2 1.0
C A:LEU269 3.8 18.4 1.0
CB A:PHE268 3.8 17.9 1.0
CG2 A:VAL346 3.9 29.6 1.0
O A:HOH1758 3.9 45.8 1.0
C2 A:PZ81501 4.0 29.2 1.0
C4 A:PZ81501 4.0 26.3 1.0
NE2 A:GLN343 4.0 19.6 1.0
CZ A:PHE320 4.2 22.5 1.0
N A:LEU269 4.3 17.0 1.0
OE1 A:GLN343 4.3 19.3 1.0
N A:ASP270 4.4 19.9 1.0
C3 A:PZ81501 4.5 27.9 1.0
CG A:PHE268 4.5 17.6 1.0
CD A:GLN343 4.5 19.0 1.0
CA A:ASP270 4.5 20.8 1.0
CD1 A:PHE320 4.7 20.0 1.0
CA A:LEU269 4.7 18.3 1.0
C A:PHE268 4.8 17.4 1.0
CD1 A:PHE268 4.8 19.5 1.0
CB A:VAL346 4.9 28.0 1.0
CA A:PHE268 4.9 16.7 1.0
CG2 A:THR288 5.0 42.3 1.0

Reference:

W.Mahy, M.Patel, D.Steadman, H.L.Woodward, B.N.Atkinson, F.Svensson, N.J.Willis, A.Flint, D.Papatheodorou, Y.Zhao, L.Vecchia, R.R.Ruza, J.Hillier, S.Frew, A.Monaghan, A.Costa, M.Bictash, M.W.Walter, E.Y.Jones, P.V.Fish. Screening of A Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines As Inhibitors of Notum Carboxylesterase Activity. J.Med.Chem. V. 63 9464 2020.
ISSN: ISSN 0022-2623
PubMed: 32787107
DOI: 10.1021/ACS.JMEDCHEM.0C00660
Page generated: Mon Jul 29 17:55:13 2024

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