Chlorine in PDB 5ml3: The Crystal Structure of PDE6D in Complex to DELTASONAMIDE1

The structure of The Crystal Structure of PDE6D in Complex to DELTASONAMIDE1, PDB code: 5ml3 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)	44.70 / 1.40
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	56.010, 56.010, 115.090, 90.00, 90.00, 120.00
R / Rfree (%)	18.9 / 20.3

The binding sites of Chlorine atom in the The Crystal Structure of PDE6D in Complex to DELTASONAMIDE1 (pdb code 5ml3). 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 to DELTASONAMIDE1, PDB code: 5ml3:

Chlorine binding site 1 out of 1 in the The Crystal Structure of PDE6D in Complex to DELTASONAMIDE1


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 to DELTASONAMIDE1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:29.4 occ:1.00 CL B:DL3201 0.0 29.4 1.0 CBL B:DL3201 1.7 21.5 1.0 CBK B:DL3201 2.7 21.3 1.0 CBM B:DL3201 2.7 21.6 1.0 CZ B:PHE133 3.3 17.2 1.0 CD1 B:LEU17 3.7 21.0 1.0 CE2 B:PHE133 3.8 16.5 1.0 CB B:SER39 4.0 20.9 1.0 CBJ B:DL3201 4.0 20.6 1.0 CBN B:DL3201 4.0 21.1 1.0 CD1 B:LEU63 4.0 24.9 1.0 CG2 B:THR131 4.0 15.0 1.0 CE1 B:PHE133 4.3 16.6 1.0 CBD B:DL3201 4.5 20.1 1.0 OG1 B:THR131 4.7 14.3 1.0 CA B:SER39 4.7 19.4 1.0 CB B:THR131 4.7 13.9 1.0 CD1 B:LEU76 4.8 23.8 1.0 N B:SER39 4.8 17.8 1.0 OG B:SER39 4.9 22.5 1.0 CG B:LEU63 5.0 23.2 1.0 NE2 B:GLN78 5.0 15.5 1.0 O B:HOH303 5.0 21.1 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