Chlorine in PDB 5ml2: The Crystal Structure of PDE6D in Complex with Inhibitor-3

The structure of The Crystal Structure of PDE6D in Complex with Inhibitor-3, PDB code: 5ml2 was solved by E.K.Fansa, P.Martin-Gago, H.Waldmann, A.Wittinghofer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.83 / 1.60
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	55.650, 55.650, 115.340, 90.00, 90.00, 120.00
R / Rfree (%)	20.2 / 22.7

The binding sites of Chlorine atom in the The Crystal Structure of PDE6D in Complex with Inhibitor-3 (pdb code 5ml2). 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 The Crystal Structure of PDE6D in Complex with Inhibitor-3, PDB code: 5ml2:

Chlorine binding site 1 out of 1 in the The Crystal Structure of PDE6D in Complex with Inhibitor-3


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 PDE6D in Complex with Inhibitor-3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:30.9 occ:1.00 CL B:NH6201 0.0 30.9 1.0 CBE B:NH6201 1.7 25.1 1.0 CBD B:NH6201 2.6 23.2 1.0 CBF B:NH6201 2.7 24.1 1.0 CZ B:PHE133 3.3 31.6 1.0 CD1 B:LEU17 3.7 25.5 1.0 CE1 B:PHE133 3.8 28.8 1.0 CBC B:NH6201 3.9 23.7 1.0 CBG B:NH6201 3.9 22.7 1.0 CG2 B:THR131 4.2 17.5 1.0 CD1 B:LEU63 4.2 30.0 1.0 CB B:SER39 4.3 24.2 1.0 CE2 B:PHE133 4.4 30.2 1.0 CAW B:NH6201 4.4 22.5 1.0 N B:SER39 4.6 22.4 1.0 CA B:SER39 4.6 22.6 1.0 OG1 B:THR131 4.7 17.3 1.0 CB B:THR131 4.8 16.5 1.0 CD1 B:LEU76 4.9 23.0 1.0 O B:HOH301 4.9 28.6 1.0 NE2 B:GLN78 4.9 22.2 1.0 C B:LEU38 5.0 22.6 1.0

P.Martin-Gago, E.K.Fansa, C.H.Klein, S.Murarka, P.Janning, M.Schurmann, M.Metz, S.Ismail, C.Schultz-Fademrecht, M.Baumann, P.I.Bastiaens, A.Wittinghofer, H.Waldmann. A PDE6 Delta-Kras Inhibitor Chemotype with Up to Seven H-Bonds and Picomolar Affinity That Prevents Efficient Inhibitor Release By ARL2. Angew. Chem. Int. Ed. Engl. V. 56 2423 2017.
ISSN: ESSN 1521-3773
PubMed: 28106325
DOI: 10.1002/ANIE.201610957