Chlorine in PDB 5e80: The Crystal Structure of Pded in Complex with Inhibitor-2A

The structure of The Crystal Structure of Pded in Complex with Inhibitor-2A, PDB code: 5e80 was solved by S.Ismail, E.K.Fansa, S.Murarka, A.Wittinghofer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.06 / 2.60
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	31.760, 40.900, 68.800, 97.70, 102.38, 89.31
R / Rfree (%)	18.5 / 24.7

The binding sites of Chlorine atom in the The Crystal Structure of Pded in Complex with Inhibitor-2A (pdb code 5e80). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The Crystal Structure of Pded in Complex with Inhibitor-2A, PDB code: 5e80:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the The Crystal Structure of Pded in Complex with Inhibitor-2A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of Pded in Complex with Inhibitor-2A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:71.8 occ:1.00 CL1 B:5KP201 0.0 71.8 1.0 CBA B:5KP201 1.7 58.2 1.0 CAZ B:5KP201 2.6 53.5 1.0 CBB B:5KP201 2.7 54.1 1.0 CBE B:5KP201 2.9 52.5 1.0 CAY B:5KP201 3.9 51.2 1.0 CBC B:5KP201 4.0 54.2 1.0 CD1 B:LEU123 4.0 29.8 1.0 CD1 B:LEU87 4.1 36.7 1.0 CB B:SER115 4.1 41.8 1.0 CD2 B:LEU123 4.2 28.9 1.0 CBD B:5KP201 4.4 53.3 1.0 OH B:TYR149 4.5 34.4 1.0 OG B:SER115 4.6 46.1 1.0 O B:SER115 4.7 36.0 1.0 CG B:LEU123 4.7 29.1 1.0 CG1 B:VAL80 4.7 32.0 1.0 CA B:SER115 4.8 40.9 1.0 CG2 B:VAL127 4.9 32.9 1.0

Chlorine binding site 2 out of 2 in the The Crystal Structure of Pded in Complex with Inhibitor-2A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure of Pded in Complex with Inhibitor-2A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:59.6 occ:1.00 CL1 A:5KP201 0.0 59.6 1.0 CBA A:5KP201 1.7 50.4 1.0 CBB A:5KP201 2.6 48.8 1.0 CAZ A:5KP201 2.7 48.2 1.0 CBE A:5KP201 3.0 48.1 1.0 CD2 A:LEU123 3.9 28.8 1.0 CD1 A:LEU123 3.9 29.3 1.0 CBC A:5KP201 3.9 47.5 1.0 CAY A:5KP201 3.9 47.0 1.0 CD1 A:LEU87 4.0 38.9 1.0 CB A:SER115 4.2 41.5 1.0 OG A:SER115 4.4 44.2 1.0 CBD A:5KP201 4.4 47.4 1.0 OH A:TYR149 4.5 42.4 1.0 CG1 A:VAL80 4.5 34.2 1.0 CG A:LEU123 4.5 28.6 1.0 CG2 A:VAL127 4.7 29.5 1.0 O A:SER115 4.9 42.2 1.0 CA A:SER115 5.0 40.4 1.0

B.Papke, S.Murarka, H.A.Vogel, P.Martin-Gago, M.Kovacevic, D.C.Truxius, E.K.Fansa, S.Ismail, G.Zimmermann, K.Heinelt, C.Schultz-Fademrecht, A.Al Saabi, M.Baumann, P.Nussbaumer, A.Wittinghofer, H.Waldmann, P.I.Bastiaens. Identification of Pyrazolopyridazinones As Pde Delta Inhibitors. Nat Commun V. 7 11360 2016.
ISSN: ESSN 2041-1723
PubMed: 27094677
DOI: 10.1038/NCOMMS11360